3-propyltriazol-3-ium-1-amine

C5H11N4+ — CID 11390135

IUPAC3-propyltriazol-3-ium-1-amine
SMILESCCC[n+]1ccn(N)n1
InChIInChI=1S/C5H11N4/c1-2-3-8-4-5-9(6)7-8/h4-5H,2-3H2,1H3,(H2,6,7)/q+1
InChIKeyJGRSCRAPFKUSQA-UHFFFAOYSA-N
MW127.17 g/mol
LogP-0.71
Rot. Bonds2

About 3-propyltriazol-3-ium-1-amine

3-propyltriazol-3-ium-1-amine (PubChem CID 11390135) has the molecular formula C5H11N4+ and a molecular weight of 127.17 g/mol. Its IUPAC name is 3-propyltriazol-3-ium-1-amine.

Molecular Properties

Compound Name3-propyltriazol-3-ium-1-amine
PubChem CID11390135
Molecular FormulaC5H11N4+
Molecular Weight127.17 g/mol
Exact Mass127.10
IUPAC Name3-propyltriazol-3-ium-1-amine
SMILESCCC[n+]1ccn(N)n1
InChIInChI=1S/C5H11N4/c1-2-3-8-4-5-9(6)7-8/h4-5H,2-3H2,1H3,(H2,6,7)/q+1
InChIKeyJGRSCRAPFKUSQA-UHFFFAOYSA-N
XLogP-0.71
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 5-0.71
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 3-propyltriazol-3-ium-1-amine?
The IUPAC name of 3-propyltriazol-3-ium-1-amine (CID 11390135) is 3-propyltriazol-3-ium-1-amine.
What is the SMILES notation for 3-propyltriazol-3-ium-1-amine?
The canonical SMILES for 3-propyltriazol-3-ium-1-amine is CCC[n+]1ccn(N)n1.
What is the InChIKey of 3-propyltriazol-3-ium-1-amine?
The InChIKey is JGRSCRAPFKUSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N4/c1-2-3-8-4-5-9(6)7-8/h4-5H,2-3H2,1H3,(H2,6,7)/q+1.
What are the key properties of 3-propyltriazol-3-ium-1-amine?
3-propyltriazol-3-ium-1-amine has a molecular weight of 127.17 g/mol, XLogP of -0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyltriazol-3-ium-1-amine is sourced from PubChem (CID 11390135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).