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

C11H12N4O — CID 887464

IUPAC(3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)n2cnnc2N)cc1C
InChIInChI=1S/C11H12N4O/c1-7-3-4-9(5-8(7)2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
InChIKeyNLGIEPHLRWKDDF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.17
Rot. Bonds1

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

(3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone (PubChem CID 887464) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone
PubChem CID887464
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)n2cnnc2N)cc1C
InChIInChI=1S/C11H12N4O/c1-7-3-4-9(5-8(7)2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
InChIKeyNLGIEPHLRWKDDF-UHFFFAOYSA-N
XLogP1.17
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.17
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)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone (CID 887464) is (3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)n2cnnc2N)cc1C.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone?
The InChIKey is NLGIEPHLRWKDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7-3-4-9(5-8(7)2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)methanone has a molecular weight of 216.24 g/mol, XLogP of 1.17, 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)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 887464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).