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

C17H16N4O — CID 45484897

IUPAC1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1
InChIInChI=1S/C17H16N4O/c1-3-16(22)13-6-8-14(9-7-13)17-12(2)21(20-19-17)15-5-4-10-18-11-15/h4-11H,3H2,1-2H3
InChIKeyYEQJQOXBTXBGGJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.23
Rot. Bonds4

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

1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one (PubChem CID 45484897) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one
PubChem CID45484897
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1
InChIInChI=1S/C17H16N4O/c1-3-16(22)13-6-8-14(9-7-13)17-12(2)21(20-19-17)15-5-4-10-18-11-15/h4-11H,3H2,1-2H3
InChIKeyYEQJQOXBTXBGGJ-UHFFFAOYSA-N
XLogP3.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.23
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]propan-1-one?
The IUPAC name of 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one (CID 45484897) is 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one is CCC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1.
What is the InChIKey of 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one?
The InChIKey is YEQJQOXBTXBGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-3-16(22)13-6-8-14(9-7-13)17-12(2)21(20-19-17)15-5-4-10-18-11-15/h4-11H,3H2,1-2H3.
What are the key properties of 1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one?
1-[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]propan-1-one has a molecular weight of 292.34 g/mol, XLogP of 3.23, 4 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]propan-1-one is sourced from PubChem (CID 45484897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).