2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C24H18Cl2N4O2S — CID 3989614

IUPAC2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-n2c(SCc3ccccc3C#N)nnc2-c2cc(Cl)ccc2OC)cc1Cl
InChIInChI=1S/C24H18Cl2N4O2S/c1-31-21-9-7-17(25)11-19(21)23-28-29-24(33-14-16-6-4-3-5-15(16)13-27)30(23)18-8-10-22(32-2)20(26)12-18/h3-12H,14H2,1-2H3
InChIKeyRAPQSSUJVQOSPZ-UHFFFAOYSA-N
MW497.41 g/mol
LogP6.42
Rot. Bonds7

About 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 3989614) has the molecular formula C24H18Cl2N4O2S and a molecular weight of 497.41 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID3989614
Molecular FormulaC24H18Cl2N4O2S
Molecular Weight497.41 g/mol
Exact Mass496.05
IUPAC Name2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-n2c(SCc3ccccc3C#N)nnc2-c2cc(Cl)ccc2OC)cc1Cl
InChIInChI=1S/C24H18Cl2N4O2S/c1-31-21-9-7-17(25)11-19(21)23-28-29-24(33-14-16-6-4-3-5-15(16)13-27)30(23)18-8-10-22(32-2)20(26)12-18/h3-12H,14H2,1-2H3
InChIKeyRAPQSSUJVQOSPZ-UHFFFAOYSA-N
XLogP6.42
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 4018016
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18288091
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24576346
5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 52826288
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2665927
3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17301935
2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3685194
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3494125
6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2508350
4-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112775523

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 3989614) is 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is COc1ccc(-n2c(SCc3ccccc3C#N)nnc2-c2cc(Cl)ccc2OC)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is RAPQSSUJVQOSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2S/c1-31-21-9-7-17(25)11-19(21)23-28-29-24(33-14-16-6-4-3-5-15(16)13-27)30(23)18-8-10-22(32-2)20(26)12-18/h3-12H,14H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 497.41 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3989614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).