2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C18H16N4S — CID 651828

IUPAC2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1
InChIInChI=1S/C18H16N4S/c1-14-6-5-9-16(12-14)17-20-21-18(23-11-10-19)22(17)13-15-7-3-2-4-8-15/h2-9,12H,11,13H2,1H3
InChIKeyLHZVYMKFRATUCX-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.92
Rot. Bonds5

About 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 651828) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID651828
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1
InChIInChI=1S/C18H16N4S/c1-14-6-5-9-16(12-14)17-20-21-18(23-11-10-19)22(17)13-15-7-3-2-4-8-15/h2-9,12H,11,13H2,1H3
InChIKeyLHZVYMKFRATUCX-UHFFFAOYSA-N
XLogP3.92
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
CID 121304510
CID 121304510
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16303954
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
6,6-dimethyl-3-phenyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 946523
4-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 3705659
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 651828) is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is Cc1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is LHZVYMKFRATUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-14-6-5-9-16(12-14)17-20-21-18(23-11-10-19)22(17)13-15-7-3-2-4-8-15/h2-9,12H,11,13H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 320.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 651828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).