4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride

C12H14ClN3O — CID 25141499

IUPAC4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)Cn1cncn1
InChIInChI=1S/C12H13N3O.ClH/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11;/h1-5,9-10H,6-8H2;1H
InChIKeyCFVBJPXHIACXHL-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.90
Rot. Bonds5

About 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride

4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride (PubChem CID 25141499) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
PubChem CID25141499
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)Cn1cncn1
InChIInChI=1S/C12H13N3O.ClH/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11;/h1-5,9-10H,6-8H2;1H
InChIKeyCFVBJPXHIACXHL-UHFFFAOYSA-N
XLogP1.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-1-(tetrazol-1-yl)butan-2-one
CID 25141638
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
1-imidazol-1-yl-4-phenylbutan-2-one
CID 12816466
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95040075
4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 10977307
1-(benzylsulfanylmethyl)-1,2,4-triazole
CID 134830861
1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
CID 57339888
3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 81366961
2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
CID 62488531

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
The IUPAC name of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride (CID 25141499) is 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride.
What is the SMILES notation for 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
The canonical SMILES for 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride is Cl.O=C(CCc1ccccc1)Cn1cncn1.
What is the InChIKey of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
The InChIKey is CFVBJPXHIACXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.ClH/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11;/h1-5,9-10H,6-8H2;1H.
What are the key properties of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride has a molecular weight of 251.72 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride is sourced from PubChem (CID 25141499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).