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

C9H18N4O — CID 81481246

IUPAC3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(CCCN)n[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-9(2,3)13-7(5-4-6-10)11-12-8(13)14/h4-6,10H2,1-3H3,(H,12,14)
InChIKeyOJFXHIHQVFGEHB-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.22
Rot. Bonds3

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

3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one (PubChem CID 81481246) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
PubChem CID81481246
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(CCCN)n[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-9(2,3)13-7(5-4-6-10)11-12-8(13)14/h4-6,10H2,1-3H3,(H,12,14)
InChIKeyOJFXHIHQVFGEHB-UHFFFAOYSA-N
XLogP0.22
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.22
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-tert-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one (CID 81481246) is 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one is CC(C)(C)n1c(CCCN)n[nH]c1=O.
What is the InChIKey of 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is OJFXHIHQVFGEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-9(2,3)13-7(5-4-6-10)11-12-8(13)14/h4-6,10H2,1-3H3,(H,12,14).
What are the key properties of 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81481246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).