3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one

C6H12N4O — CID 135987405

IUPAC3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNCCCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H12N4O/c7-4-2-1-3-5-8-6(11)10-9-5/h1-4,7H2,(H2,8,9,10,11)
InChIKeyVVKYNLZZRQKAJM-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.62
Rot. Bonds4

About 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135987405) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135987405
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNCCCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H12N4O/c7-4-2-1-3-5-8-6(11)10-9-5/h1-4,7H2,(H2,8,9,10,11)
InChIKeyVVKYNLZZRQKAJM-UHFFFAOYSA-N
XLogP-0.62
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
5-(3-aminopropyl)-2,3-dihydro-1H-1,2,4-triazol-3-one hydrochloride
CID 135966758
3-(2-aminoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 135966760
3-(2-Aminoethyl)-1H-1,2,4-triazol-5(4H)-one
CID 135873057
5-(3-Aminopropyl)-2,3-dihydro-1H-1,2,4-triazol-3-one
CID 135966759
5-(1-Amino-ethyl)-2,4-dihydro-[1,2,4]triazol-3-one
CID 135742573
3-(2-Aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
CID 123805605
3-Butyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136038666
3-(3,4-dihydro-2H-pyrrol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067580
5-(2-(Methylamino)ethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 136168643
3-Pentyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136360670
3-(1-Amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137153318

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135987405) is 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one is NCCCCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VVKYNLZZRQKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c7-4-2-1-3-5-8-6(11)10-9-5/h1-4,7H2,(H2,8,9,10,11).
What are the key properties of 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135987405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).