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

C18H17N3O — CID 21332135

IUPAC1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCCC(=O)C(c1ccccc1)(c1ccccc1)n1cnnc1
InChIInChI=1S/C18H17N3O/c1-2-17(22)18(21-13-19-20-14-21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,2H2,1H3
InChIKeyIWEVCLOTVZBYLY-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.05
Rot. Bonds5

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

1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one (PubChem CID 21332135) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one
PubChem CID21332135
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCCC(=O)C(c1ccccc1)(c1ccccc1)n1cnnc1
InChIInChI=1S/C18H17N3O/c1-2-17(22)18(21-13-19-20-14-21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,2H2,1H3
InChIKeyIWEVCLOTVZBYLY-UHFFFAOYSA-N
XLogP3.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-diphenyl-1-(1,2,4-triazol-4-yl)propan-2-one
CID 21332124
3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one
CID 21332077
2,2-diphenylpentan-3-one
CID 70793023
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
4-ethyl-4-phenylhexan-3-one
CID 63083231
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805
4-amino-4-phenylhexan-3-one
CID 67459117
N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide
CID 610077
(1-amino-2-oxo-1-phenylbutyl) hypochlorite
CID 151805316
5-hydroxy-4,5-dimethyl-4-phenylheptan-3-one
CID 145233925
5-ethyl-5-hydroxy-4-methyl-4-phenylheptan-3-one
CID 145233914
6-oxo-5,5-diphenyloctanoic acid
CID 19981505

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The IUPAC name of 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one (CID 21332135) is 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one.
What is the SMILES notation for 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The canonical SMILES for 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one is CCC(=O)C(c1ccccc1)(c1ccccc1)n1cnnc1.
What is the InChIKey of 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The InChIKey is IWEVCLOTVZBYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-17(22)18(21-13-19-20-14-21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,2H2,1H3.
What are the key properties of 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one?
1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one has a molecular weight of 291.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one is sourced from PubChem (CID 21332135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).