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

C11H13N5O — CID 970872

IUPAC1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1N
InChIInChI=1S/C11H13N5O/c1-2-4-9(17)16-11(12)14-10(15-16)8-5-3-6-13-7-8/h3,5-7H,2,4H2,1H3,(H2,12,14,15)
InChIKeyAKHBGHIMIKHILP-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.36
Rot. Bonds3

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

1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one (PubChem CID 970872) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one
PubChem CID970872
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1N
InChIInChI=1S/C11H13N5O/c1-2-4-9(17)16-11(12)14-10(15-16)8-5-3-6-13-7-8/h3,5-7H,2,4H2,1H3,(H2,12,14,15)
InChIKeyAKHBGHIMIKHILP-UHFFFAOYSA-N
XLogP1.36
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one (CID 970872) is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one is CCCC(=O)n1nc(-c2cccnc2)nc1N.
What is the InChIKey of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is AKHBGHIMIKHILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-2-4-9(17)16-11(12)14-10(15-16)8-5-3-6-13-7-8/h3,5-7H,2,4H2,1H3,(H2,12,14,15).
What are the key properties of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one?
1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 231.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 970872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).