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

C9H18N4O — CID 136982061

IUPAC5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCCN)[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-9(2,3)13-8(14)11-7(12-13)5-4-6-10/h4-6,10H2,1-3H3,(H,11,12,14)
InChIKeyBOWFFEITHYEHJK-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.22
Rot. Bonds3

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

5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one (PubChem CID 136982061) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
PubChem CID136982061
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCCN)[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-9(2,3)13-8(14)11-7(12-13)5-4-6-10/h4-6,10H2,1-3H3,(H,11,12,14)
InChIKeyBOWFFEITHYEHJK-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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Related Compounds

2-Butyl-5-isopropyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CID 169502324
4-amino-N-tert-butyl-5-oxo-3-propyl-1,2,4-triazole-1-carboxamide
CID 14653429
N-tert-butyl-4-(methylamino)-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide
CID 14801437
2-tert-butyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136482578
2,5-ditert-butyl-4H-1,2,4-triazol-3-one
CID 136994976
2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one
CID 137301467
4-amino-N-tert-butyl-5-propyl-3H-1,2,4-triazole-2-carboxamide
CID 153531101
N-tert-butyl-5-methyl-3,4-dihydropyrazole-2-carboxamide
CID 163935981
3-[2-(Tert-butylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136041656
2-(2-aminopropyl)-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136313214
2-[2-(methylamino)ethyl]-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136313215
5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965955

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one (CID 136982061) is 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one is CC(C)(C)n1nc(CCCN)[nH]c1=O.
What is the InChIKey of 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
The InChIKey is BOWFFEITHYEHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-9(2,3)13-8(14)11-7(12-13)5-4-6-10/h4-6,10H2,1-3H3,(H,11,12,14).
What are the key properties of 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-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 5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136982061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).