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

C18H28N4OS — CID 2603084

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESC=CCn1c(SCC(=O)NC2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C18H28N4OS/c1-2-12-22-17(14-8-4-3-5-9-14)20-21-18(22)24-13-16(23)19-15-10-6-7-11-15/h2,14-15H,1,3-13H2,(H,19,23)
InChIKeyBMGUOFPXXBXTTG-UHFFFAOYSA-N
MW348.52 g/mol
LogP3.66
Rot. Bonds7

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

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide (PubChem CID 2603084) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
PubChem CID2603084
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESC=CCn1c(SCC(=O)NC2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C18H28N4OS/c1-2-12-22-17(14-8-4-3-5-9-14)20-21-18(22)24-13-16(23)19-15-10-6-7-11-15/h2,14-15H,1,3-13H2,(H,19,23)
InChIKeyBMGUOFPXXBXTTG-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide (CID 2603084) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide is C=CCn1c(SCC(=O)NC2CCCC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The InChIKey is BMGUOFPXXBXTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-2-12-22-17(14-8-4-3-5-9-14)20-21-18(22)24-13-16(23)19-15-10-6-7-11-15/h2,14-15H,1,3-13H2,(H,19,23).
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide has a molecular weight of 348.52 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-cyclopentylacetamide is sourced from PubChem (CID 2603084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).