3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one

C11H22N4O — CID 102655236

IUPAC3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(CCCCCN)n[nH]c1=O
InChIInChI=1S/C11H22N4O/c1-2-3-9-15-10(13-14-11(15)16)7-5-4-6-8-12/h2-9,12H2,1H3,(H,14,16)
InChIKeyJGHSRBJCZAMJEF-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.04
Rot. Bonds8

About 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one

3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 102655236) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID102655236
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(CCCCCN)n[nH]c1=O
InChIInChI=1S/C11H22N4O/c1-2-3-9-15-10(13-14-11(15)16)7-5-4-6-8-12/h2-9,12H2,1H3,(H,14,16)
InChIKeyJGHSRBJCZAMJEF-UHFFFAOYSA-N
XLogP1.04
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one (CID 102655236) is 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c(CCCCCN)n[nH]c1=O.
What is the InChIKey of 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is JGHSRBJCZAMJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-2-3-9-15-10(13-14-11(15)16)7-5-4-6-8-12/h2-9,12H2,1H3,(H,14,16).
What are the key properties of 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one?
3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 226.32 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).