1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone

C16H14N4O — CID 45484889

IUPAC1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1
InChIInChI=1S/C16H14N4O/c1-11-16(14-7-5-13(6-8-14)12(2)21)18-19-20(11)15-4-3-9-17-10-15/h3-10H,1-2H3
InChIKeyPNXOPQMGMKWEHK-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.84
Rot. Bonds3

About 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone

1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone (PubChem CID 45484889) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone
PubChem CID45484889
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1
InChIInChI=1S/C16H14N4O/c1-11-16(14-7-5-13(6-8-14)12(2)21)18-19-20(11)15-4-3-9-17-10-15/h3-10H,1-2H3
InChIKeyPNXOPQMGMKWEHK-UHFFFAOYSA-N
XLogP2.84
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone (CID 45484889) is 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone is CC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1.
What is the InChIKey of 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone?
The InChIKey is PNXOPQMGMKWEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-16(14-7-5-13(6-8-14)12(2)21)18-19-20(11)15-4-3-9-17-10-15/h3-10H,1-2H3.
What are the key properties of 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone?
1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone has a molecular weight of 278.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 45484889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).