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

C12H14N4O — CID 828601

IUPAC1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C12H14N4O/c1-2-6-10(17)16-12(13)14-11(15-16)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,15)
InChIKeyBZLRZNISTORZEP-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.97
Rot. Bonds3

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

1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one (PubChem CID 828601) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
PubChem CID828601
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C12H14N4O/c1-2-6-10(17)16-12(13)14-11(15-16)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,15)
InChIKeyBZLRZNISTORZEP-UHFFFAOYSA-N
XLogP1.97
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.97
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)butan-1-one?
The IUPAC name of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one (CID 828601) is 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one is CCCC(=O)n1nc(-c2ccccc2)nc1N.
What is the InChIKey of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is BZLRZNISTORZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-6-10(17)16-12(13)14-11(15-16)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,15).
What are the key properties of 1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 230.27 g/mol, XLogP of 1.97, 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-phenyl-1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 828601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).