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

C11H19N5O — CID 91704738

IUPAC3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one
SMILESNc1n[nH]c(CCC(=O)N2CCCCCC2)n1
InChIInChI=1S/C11H19N5O/c12-11-13-9(14-15-11)5-6-10(17)16-7-3-1-2-4-8-16/h1-8H2,(H3,12,13,14,15)
InChIKeyZGXGDYBJRFATRE-UHFFFAOYSA-N
MW237.31 g/mol
LogP0.72
Rot. Bonds3

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

3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one (PubChem CID 91704738) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one
PubChem CID91704738
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one
SMILESNc1n[nH]c(CCC(=O)N2CCCCCC2)n1
InChIInChI=1S/C11H19N5O/c12-11-13-9(14-15-11)5-6-10(17)16-7-3-1-2-4-8-16/h1-8H2,(H3,12,13,14,15)
InChIKeyZGXGDYBJRFATRE-UHFFFAOYSA-N
XLogP0.72
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one (CID 91704738) is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one is Nc1n[nH]c(CCC(=O)N2CCCCCC2)n1.
What is the InChIKey of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one?
The InChIKey is ZGXGDYBJRFATRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c12-11-13-9(14-15-11)5-6-10(17)16-7-3-1-2-4-8-16/h1-8H2,(H3,12,13,14,15).
What are the key properties of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one?
3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one has a molecular weight of 237.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 91704738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).