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

C11H12N4O — CID 828600

IUPAC1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C11H12N4O/c1-2-9(16)15-11(12)13-10(14-15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14)
InChIKeyNRHYONYNXTYGOK-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.58
Rot. Bonds2

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

1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one (PubChem CID 828600) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one
PubChem CID828600
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C11H12N4O/c1-2-9(16)15-11(12)13-10(14-15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14)
InChIKeyNRHYONYNXTYGOK-UHFFFAOYSA-N
XLogP1.58
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Triamiphos
CID 13943
5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
CID 222304
Mls003115328
CID 318161
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
7-Amino-5-oxo-2-phenyl-5,8-dihydro(1,2,4)triazolo[1,5-a]pyridine-6-carbonitrile
CID 1476831
N-[5-hydroxy-2-(4-methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanamide
CID 135520923
N-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 4247733
1-(3,5-Diphenyl-1,2,4-triazol-1-yl)ethanone
CID 19835803
N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 32460731
4-(2-Fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
CID 135767467

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one (CID 828600) is 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one is CCC(=O)n1nc(-c2ccccc2)nc1N.
What is the InChIKey of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is NRHYONYNXTYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-2-9(16)15-11(12)13-10(14-15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14).
What are the key properties of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one?
1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 216.24 g/mol, XLogP of 1.58, 2 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)propan-1-one is sourced from PubChem (CID 828600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).