1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine

C3H9N6+ — CID 101461462

IUPAC1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine
SMILESCn1nc(N)[n+](N)c1N
InChIInChI=1S/C3H8N6/c1-8-3(5)9(6)2(4)7-8/h5H,6H2,1H3,(H2,4,7)/p+1
InChIKeyGUDBAIGCHSLIEU-UHFFFAOYSA-O
MW129.15 g/mol
LogP-2.41
Rot. Bonds

About 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine

1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine (PubChem CID 101461462) has the molecular formula C3H9N6+ and a molecular weight of 129.15 g/mol. Its IUPAC name is 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine.

Molecular Properties

Compound Name1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine
PubChem CID101461462
Molecular FormulaC3H9N6+
Molecular Weight129.15 g/mol
Exact Mass129.09
IUPAC Name1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine
SMILESCn1nc(N)[n+](N)c1N
InChIInChI=1S/C3H8N6/c1-8-3(5)9(6)2(4)7-8/h5H,6H2,1H3,(H2,4,7)/p+1
InChIKeyGUDBAIGCHSLIEU-UHFFFAOYSA-O
XLogP-2.41
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.15
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine?
The IUPAC name of 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine (CID 101461462) is 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine.
What is the SMILES notation for 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine?
The canonical SMILES for 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine is Cn1nc(N)[n+](N)c1N.
What is the InChIKey of 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine?
The InChIKey is GUDBAIGCHSLIEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H8N6/c1-8-3(5)9(6)2(4)7-8/h5H,6H2,1H3,(H2,4,7)/p+1.
What are the key properties of 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine?
1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine has a molecular weight of 129.15 g/mol, XLogP of -2.41, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4-triazol-4-ium-3,4,5-triamine is sourced from PubChem (CID 101461462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).