5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide

C18H22ClFN4OS — CID 9078913

IUPAC5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide
SMILESCSc1nnc(CCCNC(=O)c2cc(Cl)ccc2F)n1C1CCCC1
InChIInChI=1S/C18H22ClFN4OS/c1-26-18-23-22-16(24(18)13-5-2-3-6-13)7-4-10-21-17(25)14-11-12(19)8-9-15(14)20/h8-9,11,13H,2-7,10H2,1H3,(H,21,25)
InChIKeyVPKUMNPBZKWHDP-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.27
Rot. Bonds7

About 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide

5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide (PubChem CID 9078913) has the molecular formula C18H22ClFN4OS and a molecular weight of 396.92 g/mol. Its IUPAC name is 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide
PubChem CID9078913
Molecular FormulaC18H22ClFN4OS
Molecular Weight396.92 g/mol
Exact Mass396.12
IUPAC Name5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide
SMILESCSc1nnc(CCCNC(=O)c2cc(Cl)ccc2F)n1C1CCCC1
InChIInChI=1S/C18H22ClFN4OS/c1-26-18-23-22-16(24(18)13-5-2-3-6-13)7-4-10-21-17(25)14-11-12(19)8-9-15(14)20/h8-9,11,13H,2-7,10H2,1H3,(H,21,25)
InChIKeyVPKUMNPBZKWHDP-UHFFFAOYSA-N
XLogP4.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide?
The IUPAC name of 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide (CID 9078913) is 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide?
The canonical SMILES for 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide is CSc1nnc(CCCNC(=O)c2cc(Cl)ccc2F)n1C1CCCC1.
What is the InChIKey of 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide?
The InChIKey is VPKUMNPBZKWHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4OS/c1-26-18-23-22-16(24(18)13-5-2-3-6-13)7-4-10-21-17(25)14-11-12(19)8-9-15(14)20/h8-9,11,13H,2-7,10H2,1H3,(H,21,25).
What are the key properties of 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide?
5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide has a molecular weight of 396.92 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide is sourced from PubChem (CID 9078913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).