4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one

C12H12ClN3O — CID 139595461

IUPAC4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C12H12ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9H,3,6-7H2
InChIKeyISNFABYLLXYESP-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.13
Rot. Bonds5

About 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one

4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 139595461) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID139595461
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C12H12ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9H,3,6-7H2
InChIKeyISNFABYLLXYESP-UHFFFAOYSA-N
XLogP2.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chloro-phenyl)-4,4-dimethyl-2-[1,2,4]triazol-1-yl-pentan-3-one
CID 12925561
1-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 739374
(1Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
CID 11022589
1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 716472
1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 25141500
(2Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1H-1,2,4-triazol-1-yl)pent-2-en-1-one
CID 914761
1-(2-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanone
CID 3748282
4,4-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanone
CID 4293121
5-(3-chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
CID 3759425
(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 6510725
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one (CID 139595461) is 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one is O=C(CCc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is ISNFABYLLXYESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 249.70 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 139595461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).