2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide

C19H29N5O2S — CID 2998137

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C19H29N5O2S/c1-2-12-24-17(14-8-4-3-5-9-14)22-23-19(24)27-13-16(25)21-18(26)20-15-10-6-7-11-15/h2,14-15H,1,3-13H2,(H2,20,21,25,26)
InChIKeyRKJCQLCNNNUEAS-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.37
Rot. Bonds7

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide (PubChem CID 2998137) has the molecular formula C19H29N5O2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
PubChem CID2998137
Molecular FormulaC19H29N5O2S
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C19H29N5O2S/c1-2-12-24-17(14-8-4-3-5-9-14)22-23-19(24)27-13-16(25)21-18(26)20-15-10-6-7-11-15/h2,14-15H,1,3-13H2,(H2,20,21,25,26)
InChIKeyRKJCQLCNNNUEAS-UHFFFAOYSA-N
XLogP3.37
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-{[5-methyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6466121
2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 4877230
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 9551890
4-(5-Carbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-piperidine-1-carboxylic acid cyclohexylamide
CID 655121
N-cyclohexyl-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2603096
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2997597
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2603053
2-(5-Cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-ylthio)acetamide
CID 2603072
2-[(5-Cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3585829
N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2403013
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 2603084
N-carbamoyl-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4032879

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide (CID 2998137) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide is C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide?
The InChIKey is RKJCQLCNNNUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S/c1-2-12-24-17(14-8-4-3-5-9-14)22-23-19(24)27-13-16(25)21-18(26)20-15-10-6-7-11-15/h2,14-15H,1,3-13H2,(H2,20,21,25,26).
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide has a molecular weight of 391.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide is sourced from PubChem (CID 2998137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).