N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

C12H12ClFN4O — CID 72855212

IUPACN-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ncnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN4O/c1-8(19)15-5-4-12-16-7-17-18(12)9-2-3-11(14)10(13)6-9/h2-3,6-7H,4-5H2,1H3,(H,15,19)
InChIKeyVKMKCAVKVNXTKD-UHFFFAOYSA-N
MW282.71 g/mol
LogP1.74
Rot. Bonds4

About N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 72855212) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID72855212
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC NameN-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ncnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN4O/c1-8(19)15-5-4-12-16-7-17-18(12)9-2-3-11(14)10(13)6-9/h2-3,6-7H,4-5H2,1H3,(H,15,19)
InChIKeyVKMKCAVKVNXTKD-UHFFFAOYSA-N
XLogP1.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[2-(3-chloro-4-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (CID 72855212) is N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1ncnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is VKMKCAVKVNXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-8(19)15-5-4-12-16-7-17-18(12)9-2-3-11(14)10(13)6-9/h2-3,6-7H,4-5H2,1H3,(H,15,19).
What are the key properties of N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 282.71 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 72855212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).