2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

C16H18N4S — CID 647729

IUPAC2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C16H18N4S/c17-11-12-21-16-19-18-15(13-7-3-1-4-8-13)20(16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,12H2
InChIKeyHHGOYEIEAAFCPK-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.93
Rot. Bonds4

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

2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 647729) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID647729
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C16H18N4S/c17-11-12-21-16-19-18-15(13-7-3-1-4-8-13)20(16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,12H2
InChIKeyHHGOYEIEAAFCPK-UHFFFAOYSA-N
XLogP3.93
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide
CID 12217212
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
2-[[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile
CID 977415
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1234158
N-carbamoyl-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081638
5-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2814543
N-(2-Cyano-3-methylbutan-2-yl)-2-((5-cyclohexyl-1-phenyl-1H-1,2,4-triazol-3-yl)thio)acetamide
CID 3949439
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 16196670

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 647729) is 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc(C2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is HHGOYEIEAAFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c17-11-12-21-16-19-18-15(13-7-3-1-4-8-13)20(16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,12H2.
What are the key properties of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 298.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 647729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).