1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone

C17H16N4O — CID 974955

IUPAC1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C17H16N4O/c1-12-7-9-14(10-8-12)16-19-17(18)21(20-16)15(22)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyRLMDHZHCYICOEW-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.72
Rot. Bonds3

About 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone

1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 974955) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID974955
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C17H16N4O/c1-12-7-9-14(10-8-12)16-19-17(18)21(20-16)15(22)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyRLMDHZHCYICOEW-UHFFFAOYSA-N
XLogP2.72
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone (CID 974955) is 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone is Cc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is RLMDHZHCYICOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-12-7-9-14(10-8-12)16-19-17(18)21(20-16)15(22)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 292.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 974955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).