3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C24H19ClN4S2 — CID 38113343

IUPAC3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(CSCc3ccccc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C24H19ClN4S2/c25-22-12-5-4-9-20(22)16-30-17-23-27-28-24(29(23)21-10-2-1-3-11-21)31-15-19-8-6-7-18(13-19)14-26/h1-13H,15-17H2
InChIKeyZQIQBWJQNCBNHJ-UHFFFAOYSA-N
MW463.03 g/mol
LogP6.52
Rot. Bonds8

About 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 38113343) has the molecular formula C24H19ClN4S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID38113343
Molecular FormulaC24H19ClN4S2
Molecular Weight463.03 g/mol
Exact Mass462.07
IUPAC Name3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(CSCc3ccccc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C24H19ClN4S2/c25-22-12-5-4-9-20(22)16-30-17-23-27-28-24(29(23)21-10-2-1-3-11-21)31-15-19-8-6-7-18(13-19)14-26/h1-13H,15-17H2
InChIKeyZQIQBWJQNCBNHJ-UHFFFAOYSA-N
XLogP6.52
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42798446
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylaniline
CID 3166192
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
(1S,2S)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668474
(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668472
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42985110

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 38113343) is 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(CSCc3ccccc3Cl)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is ZQIQBWJQNCBNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4S2/c25-22-12-5-4-9-20(22)16-30-17-23-27-28-24(29(23)21-10-2-1-3-11-21)31-15-19-8-6-7-18(13-19)14-26/h1-13H,15-17H2.
What are the key properties of 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 463.03 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 38113343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).