(2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone

C17H15N3O — CID 105097956

IUPAC(2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnn(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C17H15N3O/c1-12-8-9-15(13(2)10-12)17(21)16-11-18-20(19-16)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyMSCXMKXWAQGUMJ-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.12
Rot. Bonds3

About (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone

(2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone (PubChem CID 105097956) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone
PubChem CID105097956
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnn(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C17H15N3O/c1-12-8-9-15(13(2)10-12)17(21)16-11-18-20(19-16)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyMSCXMKXWAQGUMJ-UHFFFAOYSA-N
XLogP3.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone (CID 105097956) is (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone is Cc1ccc(C(=O)c2cnn(-c3ccccc3)n2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone?
The InChIKey is MSCXMKXWAQGUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12-8-9-15(13(2)10-12)17(21)16-11-18-20(19-16)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone?
(2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone has a molecular weight of 277.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 105097956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).