3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one

C6H12N4O — CID 135276931

IUPAC3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(C)n1c(N)n[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-3-4(2)10-5(7)8-9-6(10)11/h4H,3H2,1-2H3,(H2,7,8)(H,9,11)
InChIKeyQGWSTHHNTLANRA-UHFFFAOYSA-N
MW156.19 g/mol
LogP0.12
Rot. Bonds2

About 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one

3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 135276931) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID135276931
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(C)n1c(N)n[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-3-4(2)10-5(7)8-9-6(10)11/h4H,3H2,1-2H3,(H2,7,8)(H,9,11)
InChIKeyQGWSTHHNTLANRA-UHFFFAOYSA-N
XLogP0.12
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one (CID 135276931) is 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one is CCC(C)n1c(N)n[nH]c1=O.
What is the InChIKey of 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QGWSTHHNTLANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-3-4(2)10-5(7)8-9-6(10)11/h4H,3H2,1-2H3,(H2,7,8)(H,9,11).
What are the key properties of 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one?
3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135276931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).