4-(4-aminobutyl)-1H-1,2,4-triazol-5-one

C6H12N4O — CID 107410196

IUPAC4-(4-aminobutyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCn1cn[nH]c1=O
InChIInChI=1S/C6H12N4O/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4,7H2,(H,9,11)
InChIKeyOQPMVPPHYIIISF-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.69
Rot. Bonds4

About 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one

4-(4-aminobutyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410196) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-aminobutyl)-1H-1,2,4-triazol-5-one
PubChem CID107410196
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name4-(4-aminobutyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCn1cn[nH]c1=O
InChIInChI=1S/C6H12N4O/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4,7H2,(H,9,11)
InChIKeyOQPMVPPHYIIISF-UHFFFAOYSA-N
XLogP-0.69
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.69
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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Related Compounds

4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one
CID 107410912
4-(3-methylbutyl)-3(2H,4H)-1,2,4-triazolone
CID 19373684
4-propyl-1H-1,2,4-triazol-5-one
CID 53710292
4-Isobutyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 57601209
4-pentyl-1H-1,2,4-triazol-5-one
CID 69582029
4-butyl-1H-1,2,4-triazol-5-one
CID 139771229
4-butan-2-yl-1H-1,2,4-triazol-5-one
CID 140400399
4-cyclobutyl-1H-1,2,4-triazol-5-one
CID 156527938
4-(Cyclopropylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 156798082
4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one
CID 171834162
2-(4-Aminobutyl)-4-methyl-1,2,4-triazol-3-one
CID 81946414
4-(1-aminopropan-2-yl)-1H-1,2,4-triazol-5-one
CID 83679921

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one (CID 107410196) is 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one is NCCCCn1cn[nH]c1=O.
What is the InChIKey of 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one?
The InChIKey is OQPMVPPHYIIISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4,7H2,(H,9,11).
What are the key properties of 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one?
4-(4-aminobutyl)-1H-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).