1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide

C19H27N5OS — CID 70747048

IUPAC1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide
SMILESCCN(CCSc1ccccc1)C(=O)c1cn(C2CCC(N)CC2)nn1
InChIInChI=1S/C19H27N5OS/c1-2-23(12-13-26-17-6-4-3-5-7-17)19(25)18-14-24(22-21-18)16-10-8-15(20)9-11-16/h3-7,14-16H,2,8-13,20H2,1H3
InChIKeyYPTCKURGHNZLCL-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.97
Rot. Bonds7

About 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide (PubChem CID 70747048) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide
PubChem CID70747048
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide
SMILESCCN(CCSc1ccccc1)C(=O)c1cn(C2CCC(N)CC2)nn1
InChIInChI=1S/C19H27N5OS/c1-2-23(12-13-26-17-6-4-3-5-7-17)19(25)18-14-24(22-21-18)16-10-8-15(20)9-11-16/h3-7,14-16H,2,8-13,20H2,1H3
InChIKeyYPTCKURGHNZLCL-UHFFFAOYSA-N
XLogP2.97
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.97
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-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide (CID 70747048) is 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide is CCN(CCSc1ccccc1)C(=O)c1cn(C2CCC(N)CC2)nn1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide?
The InChIKey is YPTCKURGHNZLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-2-23(12-13-26-17-6-4-3-5-7-17)19(25)18-14-24(22-21-18)16-10-8-15(20)9-11-16/h3-7,14-16H,2,8-13,20H2,1H3.
What are the key properties of 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide has a molecular weight of 373.53 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-ethyl-N-(2-phenylsulfanylethyl)triazole-4-carboxamide is sourced from PubChem (CID 70747048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).