1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide

C19H27N5OS — CID 70723279

IUPAC1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide
SMILESCc1ccc(SCCCNC(=O)c2cn(C3CCC(N)CC3)nn2)cc1
InChIInChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-2-11-21-19(25)18-13-24(23-22-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,2,5-8,11-12,20H2,1H3,(H,21,25)
InChIKeyPRVYFTMVTFUAOC-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.94
Rot. Bonds7

About 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide (PubChem CID 70723279) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide
PubChem CID70723279
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide
SMILESCc1ccc(SCCCNC(=O)c2cn(C3CCC(N)CC3)nn2)cc1
InChIInChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-2-11-21-19(25)18-13-24(23-22-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,2,5-8,11-12,20H2,1H3,(H,21,25)
InChIKeyPRVYFTMVTFUAOC-UHFFFAOYSA-N
XLogP2.94
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
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 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide (CID 70723279) is 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide is Cc1ccc(SCCCNC(=O)c2cn(C3CCC(N)CC3)nn2)cc1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide?
The InChIKey is PRVYFTMVTFUAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-2-11-21-19(25)18-13-24(23-22-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,2,5-8,11-12,20H2,1H3,(H,21,25).
What are the key properties of 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide has a molecular weight of 373.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[3-(4-methylphenyl)sulfanylpropyl]triazole-4-carboxamide is sourced from PubChem (CID 70723279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).