2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C16H26N4OS — CID 955205

IUPAC2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c1-2-20-15(13-8-4-3-5-9-13)17-18-16(20)22-12-14(21)19-10-6-7-11-19/h13H,2-12H2,1H3
InChIKeyPWWDNQZPTMOBTC-UHFFFAOYSA-N
MW322.48 g/mol
LogP3.06
Rot. Bonds5

About 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 955205) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID955205
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c1-2-20-15(13-8-4-3-5-9-13)17-18-16(20)22-12-14(21)19-10-6-7-11-19/h13H,2-12H2,1H3
InChIKeyPWWDNQZPTMOBTC-UHFFFAOYSA-N
XLogP3.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

N-Cyclohexyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451347
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2404227
N-(1-cyanocyclohexyl)-2-[(4,5-dicyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 9027798
1-Piperidin-1-yl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855207
1-(2,6-Dimethylpiperidin-1-yl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3212515
N-(1-cyanocyclohexyl)-N-methyl-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl}acetamide
CID 7877615
(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 865740
2-(4-Ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3212506
(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
CID 650635
2-[(4-Amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4782129
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3-methyl-piperidin-1-yl)-ethanone
CID 648533
[4-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 3231964

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 955205) is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is CCn1c(SCC(=O)N2CCCC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PWWDNQZPTMOBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-2-20-15(13-8-4-3-5-9-13)17-18-16(20)22-12-14(21)19-10-6-7-11-19/h13H,2-12H2,1H3.
What are the key properties of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 322.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 955205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).