1,3,4,5-tetramethyl-1,2,4-triazol-4-ium

C6H12N3+ — CID 20652613

IUPAC1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
SMILESCc1nn(C)c(C)[n+]1C
InChIInChI=1S/C6H12N3/c1-5-7-9(4)6(2)8(5)3/h1-4H3/q+1
InChIKeyHMYPGONISIVHGR-UHFFFAOYSA-N
MW126.18 g/mol
LogP-0.14
Rot. Bonds

About 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium

1,3,4,5-tetramethyl-1,2,4-triazol-4-ium (PubChem CID 20652613) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
PubChem CID20652613
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
SMILESCc1nn(C)c(C)[n+]1C
InChIInChI=1S/C6H12N3/c1-5-7-9(4)6(2)8(5)3/h1-4H3/q+1
InChIKeyHMYPGONISIVHGR-UHFFFAOYSA-N
XLogP-0.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
The IUPAC name of 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium (CID 20652613) is 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium is Cc1nn(C)c(C)[n+]1C.
What is the InChIKey of 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
The InChIKey is HMYPGONISIVHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3/c1-5-7-9(4)6(2)8(5)3/h1-4H3/q+1.
What are the key properties of 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
1,3,4,5-tetramethyl-1,2,4-triazol-4-ium has a molecular weight of 126.18 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetramethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 20652613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).