2-{[5-[(2,6-dichlorobenzyl)thio]-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-5-[3,5-di(trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazole|5-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-(3,4-dichloroph...

General Information

Structure

Molecular Formula

C₂₅H₁₃Cl₄F₆N₇S

Molecular Mass

699.2850392

Exact Mass

696.96114449

Charge

InChI

InChI=1S/C25H13Cl4F6N7S/c26-17-2-1-3-18(27)16(17)11-43-23-38-36-21(42(23)15-4-5-19(28)20(29)9-15)10-41-39-22(37-40-41)12-6-13(24(30,31)32)8-14(7-12)25(33,34)35/h1-9H,10-11H2

InChIKey

MRLQNLRDFYVFOB-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1Cl)n1c(nnc1Cn1nnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)SCc1c(Cl)cccc1Cl

Isomeric Smiles

n1(c2ccc(c(c2)Cl)Cl)c(nnc1SCc1c(cccc1Cl)Cl)Cn1nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nn1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

9.638775

LogD (pH = 7.4)

9.6388

Log P

9.6388

Molar Refractivity

188.801

Polarizability

57.79093

Polar Surface Area

74.31

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-{[5-[(2,6-dichlorobenzyl)thio]-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-5-[3,5-di(trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazole

IUPAC Traditional name

5-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-(3,4-dichlorophenyl)-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole

IUPAC name

5-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-(3,4-dichlorophenyl)-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2H-1,2,3,4-tetrazole

Names and Identifiers

Registration numbers

MDL Number

MFCD00106338

PubChem SID

162082979

PubChem CID

2781327

Registration numbers

Properties

No Data Available

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