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

C11H19N5O — CID 54929712

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)n1cnc(N)n1
InChIInChI=1S/C11H19N5O/c1-9(16-8-13-11(12)14-16)10(17)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3,(H2,12,14)
InChIKeyWICREKVGSANHDB-UHFFFAOYSA-N
MW237.31 g/mol
LogP0.82
Rot. Bonds2

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

2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one (PubChem CID 54929712) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one
PubChem CID54929712
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)n1cnc(N)n1
InChIInChI=1S/C11H19N5O/c1-9(16-8-13-11(12)14-16)10(17)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3,(H2,12,14)
InChIKeyWICREKVGSANHDB-UHFFFAOYSA-N
XLogP0.82
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1,2,4-triazole-3-carbonitrile
CID 60710126
2-(4-aminopyrazol-1-yl)-1-piperidin-1-ylpropan-1-one
CID 43116728
4-amino-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrazole-3-carboxamide
CID 107345214
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315506
ethyl 4-amino-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrazole-3-carboxylate
CID 107344871
2-(3-amino-1,2,4-triazol-1-yl)-N-ethylpropanamide
CID 60910688
2-(4-hydroxypyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 155928497
2-[5-(1-aminoethyl)imidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 114707048
2-[4-(3-aminopropyl)triazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 106220722
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 63999918
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one
CID 62399439
2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
CID 107461826

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one (CID 54929712) is 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one is CC(C(=O)N1CCCCCC1)n1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one?
The InChIKey is WICREKVGSANHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-9(16-8-13-11(12)14-16)10(17)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3,(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one?
2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one has a molecular weight of 237.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 54929712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).