5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one

C14H17N3O — CID 167610967

IUPAC5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one
SMILESCC(=O)CCCn1nnc(-c2ccccc2)c1C
InChIInChI=1S/C14H17N3O/c1-11(18)7-6-10-17-12(2)14(15-16-17)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyZRBGWNSZCZACLJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.62
Rot. Bonds5

About 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one

5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one (PubChem CID 167610967) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one.

Molecular Properties

Compound Name5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one
PubChem CID167610967
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one
SMILESCC(=O)CCCn1nnc(-c2ccccc2)c1C
InChIInChI=1S/C14H17N3O/c1-11(18)7-6-10-17-12(2)14(15-16-17)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyZRBGWNSZCZACLJ-UHFFFAOYSA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methyl-5-phenyltriazol-1-yl)pentan-2-one
CID 167574647
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
7-(2-methyl-4,5-diphenylimidazol-1-yl)heptan-2-one
CID 20586116
5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one
CID 167610968
5-(4-phenylpyrazol-1-yl)pentan-2-one
CID 55113154
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
N-acetyl-N-[4-(5-methyl-4-phenyltriazol-1-yl)phenyl]acetamide
CID 13162125
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
2-(4,5-diphenyltriazol-1-yl)-N-methylacetamide
CID 59363214
3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile
CID 136572145
5-methyl-1-(4-phenylbutyl)triazol-4-amine
CID 114335029

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one?
The IUPAC name of 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one (CID 167610967) is 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one.
What is the SMILES notation for 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one?
The canonical SMILES for 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one is CC(=O)CCCn1nnc(-c2ccccc2)c1C.
What is the InChIKey of 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one?
The InChIKey is ZRBGWNSZCZACLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-11(18)7-6-10-17-12(2)14(15-16-17)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one?
5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one is sourced from PubChem (CID 167610967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).