N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

C17H28N4OS — CID 50972646

IUPACN-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
SMILESCCSCCN(C(=O)c1nnc2n1CCCC2)C1CCCCC1
InChIInChI=1S/C17H28N4OS/c1-2-23-13-12-20(14-8-4-3-5-9-14)17(22)16-19-18-15-10-6-7-11-21(15)16/h14H,2-13H2,1H3
InChIKeyBHRUTJPQZQTMNP-UHFFFAOYSA-N
MW336.51 g/mol
LogP3.14
Rot. Bonds6

About N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide (PubChem CID 50972646) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
PubChem CID50972646
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC NameN-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
SMILESCCSCCN(C(=O)c1nnc2n1CCCC2)C1CCCCC1
InChIInChI=1S/C17H28N4OS/c1-2-23-13-12-20(14-8-4-3-5-9-14)17(22)16-19-18-15-10-6-7-11-21(15)16/h14H,2-13H2,1H3
InChIKeyBHRUTJPQZQTMNP-UHFFFAOYSA-N
XLogP3.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide with MolForge

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Related Compounds

1-(2,6-Dimethylpiperidin-1-yl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3212515
2-(4-Ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3212506
1-(2-Methylpiperidin-1-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3212505
2-[(4-Cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 955093
1-[(2R)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451251
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451252
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1451253
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1451255
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451270
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451272
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451273
2-[(4-Cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 21373740

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?
The IUPAC name of N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide (CID 50972646) is N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide is CCSCCN(C(=O)c1nnc2n1CCCC2)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?
The InChIKey is BHRUTJPQZQTMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-2-23-13-12-20(14-8-4-3-5-9-14)17(22)16-19-18-15-10-6-7-11-21(15)16/h14H,2-13H2,1H3.
What are the key properties of N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?
N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide has a molecular weight of 336.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2-ethylsulfanylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide is sourced from PubChem (CID 50972646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).