N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C15H16ClFN4O2S — CID 17404021

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C15H16ClFN4O2S/c1-20(7-10-11(16)3-2-4-12(10)17)13(22)8-24-15-19-18-14(23)21(15)9-5-6-9/h2-4,9H,5-8H2,1H3,(H,18,23)
InChIKeyOSJBDJQIOZEHFB-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.45
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 17404021) has the molecular formula C15H16ClFN4O2S and a molecular weight of 370.84 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID17404021
Molecular FormulaC15H16ClFN4O2S
Molecular Weight370.84 g/mol
Exact Mass370.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C15H16ClFN4O2S/c1-20(7-10-11(16)3-2-4-12(10)17)13(22)8-24-15-19-18-14(23)21(15)9-5-6-9/h2-4,9H,5-8H2,1H3,(H,18,23)
InChIKeyOSJBDJQIOZEHFB-UHFFFAOYSA-N
XLogP2.45
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide 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 N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 17404021) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CN(Cc1c(F)cccc1Cl)C(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is OSJBDJQIOZEHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2S/c1-20(7-10-11(16)3-2-4-12(10)17)13(22)8-24-15-19-18-14(23)21(15)9-5-6-9/h2-4,9H,5-8H2,1H3,(H,18,23).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 370.84 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 17404021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).