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

C9H18N4O — CID 81480274

IUPAC3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(CCCN)n[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-2-3-7-13-8(5-4-6-10)11-12-9(13)14/h2-7,10H2,1H3,(H,12,14)
InChIKeyRPBJUBLGCHKLTG-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.26
Rot. Bonds6

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

3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 81480274) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID81480274
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(CCCN)n[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-2-3-7-13-8(5-4-6-10)11-12-9(13)14/h2-7,10H2,1H3,(H,12,14)
InChIKeyRPBJUBLGCHKLTG-UHFFFAOYSA-N
XLogP0.26
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one (CID 81480274) is 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c(CCCN)n[nH]c1=O.
What is the InChIKey of 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is RPBJUBLGCHKLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-2-3-7-13-8(5-4-6-10)11-12-9(13)14/h2-7,10H2,1H3,(H,12,14).
What are the key properties of 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one?
3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).