5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine

C8H17N4+ — CID 19016682

IUPAC5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine
SMILESCCCCc1n(C)nc(N)[n+]1C
InChIInChI=1S/C8H17N4/c1-4-5-6-7-11(2)8(9)10-12(7)3/h4-6H2,1-3H3,(H2,9,10)/q+1
InChIKeyPRUVFRYNXUQPQF-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.17
Rot. Bonds3

About 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine

5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine (PubChem CID 19016682) has the molecular formula C8H17N4+ and a molecular weight of 169.25 g/mol. Its IUPAC name is 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine.

Molecular Properties

Compound Name5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine
PubChem CID19016682
Molecular FormulaC8H17N4+
Molecular Weight169.25 g/mol
Exact Mass169.14
IUPAC Name5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine
SMILESCCCCc1n(C)nc(N)[n+]1C
InChIInChI=1S/C8H17N4/c1-4-5-6-7-11(2)8(9)10-12(7)3/h4-6H2,1-3H3,(H2,9,10)/q+1
InChIKeyPRUVFRYNXUQPQF-UHFFFAOYSA-N
XLogP0.17
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine?
The IUPAC name of 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine (CID 19016682) is 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine.
What is the SMILES notation for 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine?
The canonical SMILES for 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine is CCCCc1n(C)nc(N)[n+]1C.
What is the InChIKey of 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine?
The InChIKey is PRUVFRYNXUQPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N4/c1-4-5-6-7-11(2)8(9)10-12(7)3/h4-6H2,1-3H3,(H2,9,10)/q+1.
What are the key properties of 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine?
5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine has a molecular weight of 169.25 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine is sourced from PubChem (CID 19016682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).