2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide

C13H16FN5O — CID 60945442

IUPAC2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H16FN5O/c1-8(2)12(15)13(20)18-9-3-4-11(10(14)5-9)19-7-16-6-17-19/h3-8,12H,15H2,1-2H3,(H,18,20)
InChIKeyLFCHNNQOFTVEEJ-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.33
Rot. Bonds4

About 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide

2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide (PubChem CID 60945442) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
PubChem CID60945442
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H16FN5O/c1-8(2)12(15)13(20)18-9-3-4-11(10(14)5-9)19-7-16-6-17-19/h3-8,12H,15H2,1-2H3,(H,18,20)
InChIKeyLFCHNNQOFTVEEJ-UHFFFAOYSA-N
XLogP1.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide 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

(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119731503
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 60944539
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79011417
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide (CID 60945442) is 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide is CC(C)C(N)C(=O)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is LFCHNNQOFTVEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-8(2)12(15)13(20)18-9-3-4-11(10(14)5-9)19-7-16-6-17-19/h3-8,12H,15H2,1-2H3,(H,18,20).
What are the key properties of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide?
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 277.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 60945442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).