2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

C13H21N5OS — CID 86924656

IUPAC2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C13H21N5OS/c1-2-8-18-12(14)16-17-13(18)20-9-11(19)15-10-6-4-3-5-7-10/h2,10H,1,3-9H2,(H2,14,16)(H,15,19)
InChIKeyAPYNQEHCOFEUFN-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.59
Rot. Bonds6

About 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (PubChem CID 86924656) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
PubChem CID86924656
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C13H21N5OS/c1-2-8-18-12(14)16-17-13(18)20-9-11(19)15-10-6-4-3-5-7-10/h2,10H,1,3-9H2,(H2,14,16)(H,15,19)
InChIKeyAPYNQEHCOFEUFN-UHFFFAOYSA-N
XLogP1.59
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.59
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-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
N-cyclohexyl-2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17264614
N-cyclohexyl-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2603096
N-cyclopentyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468346
N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642382
N-cycloheptyl-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724317
N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16502699
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
N-cyclohexyl-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721103
N-cyclopropyl-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717271
2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 21166817
N-cyclohexyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378445

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (CID 86924656) is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is C=CCn1c(N)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The InChIKey is APYNQEHCOFEUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-2-8-18-12(14)16-17-13(18)20-9-11(19)15-10-6-4-3-5-7-10/h2,10H,1,3-9H2,(H2,14,16)(H,15,19).
What are the key properties of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide has a molecular weight of 295.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 86924656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).