1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide

C19H27N5OS — CID 70719925

IUPAC1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide
SMILESCc1ccc(SCCN(C)C(=O)c2cn(C3CCC(N)CC3)nn2)cc1
InChIInChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-11-23(2)19(25)18-13-24(22-21-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,5-8,11-12,20H2,1-2H3
InChIKeyQNDWKMVNQNAYSZ-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.89
Rot. Bonds6

About 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide (PubChem CID 70719925) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide
PubChem CID70719925
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide
SMILESCc1ccc(SCCN(C)C(=O)c2cn(C3CCC(N)CC3)nn2)cc1
InChIInChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-11-23(2)19(25)18-13-24(22-21-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,5-8,11-12,20H2,1-2H3
InChIKeyQNDWKMVNQNAYSZ-UHFFFAOYSA-N
XLogP2.89
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide (CID 70719925) is 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide is Cc1ccc(SCCN(C)C(=O)c2cn(C3CCC(N)CC3)nn2)cc1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
The InChIKey is QNDWKMVNQNAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-11-23(2)19(25)18-13-24(22-21-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,5-8,11-12,20H2,1-2H3.
What are the key properties of 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide has a molecular weight of 373.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide is sourced from PubChem (CID 70719925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).