1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one

C17H14ClN3O — CID 13259212

IUPAC1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(Cc1ccccc1)n1cncn1
InChIInChI=1S/C17H14ClN3O/c18-15-8-6-14(7-9-15)17(22)16(21-12-19-11-20-21)10-13-4-2-1-3-5-13/h1-9,11-12,16H,10H2
InChIKeyBPQLYNYZEQZGCW-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.60
Rot. Bonds5

About 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one

1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 13259212) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID13259212
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(Cc1ccccc1)n1cncn1
InChIInChI=1S/C17H14ClN3O/c18-15-8-6-14(7-9-15)17(22)16(21-12-19-11-20-21)10-13-4-2-1-3-5-13/h1-9,11-12,16H,10H2
InChIKeyBPQLYNYZEQZGCW-UHFFFAOYSA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
CID 7223756
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
1-(1-bromo-2-phenylethyl)-1,2,4-triazole
CID 174890363
(2R)-2-imidazol-1-yl-1,3-diphenylpropan-1-one
CID 124638329
1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
CID 168655163
4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide
CID 55909729
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 171987792
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one (CID 13259212) is 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one is O=C(c1ccc(Cl)cc1)C(Cc1ccccc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is BPQLYNYZEQZGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-15-8-6-14(7-9-15)17(22)16(21-12-19-11-20-21)10-13-4-2-1-3-5-13/h1-9,11-12,16H,10H2.
What are the key properties of 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one?
1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 311.77 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 13259212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).