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

C21H16N4O — CID 45484928

IUPAC[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone
SMILESCc1c(-c2ccc(C(=O)c3ccccc3)cc2)nnn1-c1cccnc1
InChIInChI=1S/C21H16N4O/c1-15-20(23-24-25(15)19-8-5-13-22-14-19)16-9-11-18(12-10-16)21(26)17-6-3-2-4-7-17/h2-14H,1H3
InChIKeyTULUCHBLMYPOAA-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.87
Rot. Bonds4

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

[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone (PubChem CID 45484928) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone
PubChem CID45484928
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone
SMILESCc1c(-c2ccc(C(=O)c3ccccc3)cc2)nnn1-c1cccnc1
InChIInChI=1S/C21H16N4O/c1-15-20(23-24-25(15)19-8-5-13-22-14-19)16-9-11-18(12-10-16)21(26)17-6-3-2-4-7-17/h2-14H,1H3
InChIKeyTULUCHBLMYPOAA-UHFFFAOYSA-N
XLogP3.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone?
The IUPAC name of [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone (CID 45484928) is [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone?
The canonical SMILES for [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone is Cc1c(-c2ccc(C(=O)c3ccccc3)cc2)nnn1-c1cccnc1.
What is the InChIKey of [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone?
The InChIKey is TULUCHBLMYPOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-15-20(23-24-25(15)19-8-5-13-22-14-19)16-9-11-18(12-10-16)21(26)17-6-3-2-4-7-17/h2-14H,1H3.
What are the key properties of [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone?
[4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone has a molecular weight of 340.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1-pyridin-3-yltriazol-4-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 45484928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).