1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one

C17H16N4O — CID 828603

IUPAC1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one
SMILESNc1nc(-c2ccccc2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C17H16N4O/c18-17-19-16(14-9-5-2-6-10-14)20-21(17)15(22)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,18,19,20)
InChIKeyCHCTTWOGRPRHFB-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.80
Rot. Bonds4

About 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one

1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one (PubChem CID 828603) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one
PubChem CID828603
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one
SMILESNc1nc(-c2ccccc2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C17H16N4O/c18-17-19-16(14-9-5-2-6-10-14)20-21(17)15(22)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,18,19,20)
InChIKeyCHCTTWOGRPRHFB-UHFFFAOYSA-N
XLogP2.80
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.80
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-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one (CID 828603) is 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one is Nc1nc(-c2ccccc2)nn1C(=O)CCc1ccccc1.
What is the InChIKey of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
The InChIKey is CHCTTWOGRPRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-17-19-16(14-9-5-2-6-10-14)20-21(17)15(22)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,18,19,20).
What are the key properties of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 828603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).