1-(3-phenyltriazol-4-yl)hexan-3-one

C14H17N3O — CID 114690267

IUPAC1-(3-phenyltriazol-4-yl)hexan-3-one
SMILESCCCC(=O)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C14H17N3O/c1-2-6-14(18)10-9-13-11-15-16-17(13)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyOFCCIHYZOQFOED-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.57
Rot. Bonds6

About 1-(3-phenyltriazol-4-yl)hexan-3-one

1-(3-phenyltriazol-4-yl)hexan-3-one (PubChem CID 114690267) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(3-phenyltriazol-4-yl)hexan-3-one.

Molecular Properties

Compound Name1-(3-phenyltriazol-4-yl)hexan-3-one
PubChem CID114690267
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-(3-phenyltriazol-4-yl)hexan-3-one
SMILESCCCC(=O)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C14H17N3O/c1-2-6-14(18)10-9-13-11-15-16-17(13)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyOFCCIHYZOQFOED-UHFFFAOYSA-N
XLogP2.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-(3-phenyltriazol-4-yl)propan-1-one
CID 46890245
2-(3-phenyltriazol-4-yl)ethanol
CID 24754561
1-(3-phenyltriazol-4-yl)pentan-3-ol
CID 114690535
1-(3-methoxyphenyl)-3-(3-phenyltriazol-4-yl)propan-1-one
CID 46890426
5-(3-bromobutyl)-1-phenyltriazole
CID 114690605
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole
CID 114690627
5-(3-bromo-3-phenylpropyl)-1-phenyltriazole
CID 114690630
2-(3-phenyltriazol-4-yl)acetaldehyde
CID 114690061
4-methyl-1-(3-phenyltriazol-4-yl)-N-propylpentan-3-amine
CID 114690410
5-(3-chloro-4-methylpentyl)-1-phenyltriazole
CID 114690591

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyltriazol-4-yl)hexan-3-one?
The IUPAC name of 1-(3-phenyltriazol-4-yl)hexan-3-one (CID 114690267) is 1-(3-phenyltriazol-4-yl)hexan-3-one.
What is the SMILES notation for 1-(3-phenyltriazol-4-yl)hexan-3-one?
The canonical SMILES for 1-(3-phenyltriazol-4-yl)hexan-3-one is CCCC(=O)CCc1cnnn1-c1ccccc1.
What is the InChIKey of 1-(3-phenyltriazol-4-yl)hexan-3-one?
The InChIKey is OFCCIHYZOQFOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-6-14(18)10-9-13-11-15-16-17(13)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3.
What are the key properties of 1-(3-phenyltriazol-4-yl)hexan-3-one?
1-(3-phenyltriazol-4-yl)hexan-3-one has a molecular weight of 243.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyltriazol-4-yl)hexan-3-one is sourced from PubChem (CID 114690267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).