N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide

C13H12F5N5O — CID 166244557

IUPACN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESNc1n[nH]c(CCNC(=O)C(F)(F)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H12F5N5O/c14-12(15,7-3-1-2-4-8(7)13(16,17)18)10(24)20-6-5-9-21-11(19)23-22-9/h1-4H,5-6H2,(H,20,24)(H3,19,21,22,23)
InChIKeyMGUMGDGUJSZUKW-UHFFFAOYSA-N
MW349.26 g/mol
LogP1.86
Rot. Bonds5

About N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 166244557) has the molecular formula C13H12F5N5O and a molecular weight of 349.26 g/mol. Its IUPAC name is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID166244557
Molecular FormulaC13H12F5N5O
Molecular Weight349.26 g/mol
Exact Mass349.10
IUPAC NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESNc1n[nH]c(CCNC(=O)C(F)(F)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H12F5N5O/c14-12(15,7-3-1-2-4-8(7)13(16,17)18)10(24)20-6-5-9-21-11(19)23-22-9/h1-4H,5-6H2,(H,20,24)(H3,19,21,22,23)
InChIKeyMGUMGDGUJSZUKW-UHFFFAOYSA-N
XLogP1.86
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]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-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide (CID 166244557) is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide is Nc1n[nH]c(CCNC(=O)C(F)(F)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MGUMGDGUJSZUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N5O/c14-12(15,7-3-1-2-4-8(7)13(16,17)18)10(24)20-6-5-9-21-11(19)23-22-9/h1-4H,5-6H2,(H,20,24)(H3,19,21,22,23).
What are the key properties of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide?
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 349.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166244557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).