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

C10H10N4O — CID 892616

IUPAC(3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2cnnc2N)cc1
InChIInChI=1S/C10H10N4O/c1-7-2-4-8(5-3-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
InChIKeyQXYXZOXEPMANBZ-UHFFFAOYSA-N
MW202.22 g/mol
LogP0.86
Rot. Bonds1

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

(3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone (PubChem CID 892616) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone
PubChem CID892616
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2cnnc2N)cc1
InChIInChI=1S/C10H10N4O/c1-7-2-4-8(5-3-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
InChIKeyQXYXZOXEPMANBZ-UHFFFAOYSA-N
XLogP0.86
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone (CID 892616) is (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2cnnc2N)cc1.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone?
The InChIKey is QXYXZOXEPMANBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O/c1-7-2-4-8(5-3-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone has a molecular weight of 202.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 892616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).