3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C19H24N4OS — CID 4858448

IUPAC3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-c2nnc(SCCC#N)n2C2CCCCC2C)cc1
InChIInChI=1S/C19H24N4OS/c1-14-6-3-4-7-17(14)23-18(15-8-10-16(24-2)11-9-15)21-22-19(23)25-13-5-12-20/h8-11,14,17H,3-7,13H2,1-2H3
InChIKeyPASOOUJCAGJQIL-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.71
Rot. Bonds6

About 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 4858448) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID4858448
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-c2nnc(SCCC#N)n2C2CCCCC2C)cc1
InChIInChI=1S/C19H24N4OS/c1-14-6-3-4-7-17(14)23-18(15-8-10-16(24-2)11-9-15)21-22-19(23)25-13-5-12-20/h8-11,14,17H,3-7,13H2,1-2H3
InChIKeyPASOOUJCAGJQIL-UHFFFAOYSA-N
XLogP4.71
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 4858448) is 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is COc1ccc(-c2nnc(SCCC#N)n2C2CCCCC2C)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is PASOOUJCAGJQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-14-6-3-4-7-17(14)23-18(15-8-10-16(24-2)11-9-15)21-22-19(23)25-13-5-12-20/h8-11,14,17H,3-7,13H2,1-2H3.
What are the key properties of 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 356.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 4858448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).