3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide

C12H12ClFN4O — CID 62726630

IUPAC3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
SMILESCC(CCl)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H12ClFN4O/c1-8(5-13)12(19)17-9-2-3-11(10(14)4-9)18-7-15-6-16-18/h2-4,6-8H,5H2,1H3,(H,17,19)
InChIKeyFDJNYUABOURDTF-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.22
Rot. Bonds4

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

3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide (PubChem CID 62726630) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
PubChem CID62726630
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
SMILESCC(CCl)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H12ClFN4O/c1-8(5-13)12(19)17-9-2-3-11(10(14)4-9)18-7-15-6-16-18/h2-4,6-8H,5H2,1H3,(H,17,19)
InChIKeyFDJNYUABOURDTF-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119731503
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
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-hydroxypentanamide
CID 79199960
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
The IUPAC name of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide (CID 62726630) is 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide is CC(CCl)C(=O)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
The InChIKey is FDJNYUABOURDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-8(5-13)12(19)17-9-2-3-11(10(14)4-9)18-7-15-6-16-18/h2-4,6-8H,5H2,1H3,(H,17,19).
What are the key properties of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide has a molecular weight of 282.71 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 62726630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).