(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone

C16H14N4O — CID 46269681

IUPAC(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C16H14N4O/c1-11-7-5-6-10-13(11)15(21)20-16(17)18-14(19-20)12-8-3-2-4-9-12/h2-10H,1H3,(H2,17,18,19)
InChIKeyQCIJQIBYYNJRNF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.52
Rot. Bonds2

About (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone

(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone (PubChem CID 46269681) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
PubChem CID46269681
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C16H14N4O/c1-11-7-5-6-10-13(11)15(21)20-16(17)18-14(19-20)12-8-3-2-4-9-12/h2-10H,1H3,(H2,17,18,19)
InChIKeyQCIJQIBYYNJRNF-UHFFFAOYSA-N
XLogP2.52
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone?
The IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone (CID 46269681) is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone is Cc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N.
What is the InChIKey of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone?
The InChIKey is QCIJQIBYYNJRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-7-5-6-10-13(11)15(21)20-16(17)18-14(19-20)12-8-3-2-4-9-12/h2-10H,1H3,(H2,17,18,19).
What are the key properties of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone?
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone has a molecular weight of 278.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone is sourced from PubChem (CID 46269681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).