2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

C13H14ClFN4OS — CID 56801601

IUPAC2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1c(CCNC(=O)Cc2c(F)cccc2Cl)n[nH]c1=S
InChIInChI=1S/C13H14ClFN4OS/c1-19-11(17-18-13(19)21)5-6-16-12(20)7-8-9(14)3-2-4-10(8)15/h2-4H,5-7H2,1H3,(H,16,20)(H,18,21)
InChIKeyVOVVBSRUROTEHB-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.17
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 56801601) has the molecular formula C13H14ClFN4OS and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID56801601
Molecular FormulaC13H14ClFN4OS
Molecular Weight328.80 g/mol
Exact Mass328.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1c(CCNC(=O)Cc2c(F)cccc2Cl)n[nH]c1=S
InChIInChI=1S/C13H14ClFN4OS/c1-19-11(17-18-13(19)21)5-6-16-12(20)7-8-9(14)3-2-4-10(8)15/h2-4H,5-7H2,1H3,(H,16,20)(H,18,21)
InChIKeyVOVVBSRUROTEHB-UHFFFAOYSA-N
XLogP2.17
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64548180
2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536668
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
2-[(4-fluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543930
2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 132964109
N-(3-aminobutyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 63253339
3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 56562170
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7769079
3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 102558923
2-(2-chloro-6-fluorophenyl)-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]acetamide
CID 107487272
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 27161588

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (CID 56801601) is 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is Cn1c(CCNC(=O)Cc2c(F)cccc2Cl)n[nH]c1=S.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is VOVVBSRUROTEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4OS/c1-19-11(17-18-13(19)21)5-6-16-12(20)7-8-9(14)3-2-4-10(8)15/h2-4H,5-7H2,1H3,(H,16,20)(H,18,21).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 328.80 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 56801601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).