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

C11H12N4O — CID 795426

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one
SMILESNc1nncn1C(=O)CCc1ccccc1
InChIInChI=1S/C11H12N4O/c12-11-14-13-8-15(11)10(16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14)
InChIKeyMTYQVQHJEWYQKW-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.13
Rot. Bonds3

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

1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one (PubChem CID 795426) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one
PubChem CID795426
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one
SMILESNc1nncn1C(=O)CCc1ccccc1
InChIInChI=1S/C11H12N4O/c12-11-14-13-8-15(11)10(16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14)
InChIKeyMTYQVQHJEWYQKW-UHFFFAOYSA-N
XLogP1.13
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 839995
4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 25141500
4-(3,4-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 887464
3,3-diphenyl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 888108
4-(4-methylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 892616
4-(3-methylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 894972
4-(3,5-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 912604
(3-Amino-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone
CID 925484
(3-amino-1H-1,2,4-triazol-1-yl)(phenyl)methanone
CID 701985
4-(2-fluorobenzoyl)-4H-1,2,4-triazol-3-amine
CID 765573
N-methyl-2-phenyl-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 1214462
6-Phenyl-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one
CID 46702673

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one (CID 795426) is 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one is Nc1nncn1C(=O)CCc1ccccc1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one?
The InChIKey is MTYQVQHJEWYQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-11-14-13-8-15(11)10(16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one?
1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one has a molecular weight of 216.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 795426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).