2,3,5-trimethyltetrazol-2-ium

C4H9N4+ — CID 15061461

IUPAC2,3,5-trimethyltetrazol-2-ium
SMILESCc1nn(C)[n+](C)n1
InChIInChI=1S/C4H9N4/c1-4-5-7(2)8(3)6-4/h1-3H3/q+1
InChIKeyXKBPKCZUZDMCOD-UHFFFAOYSA-N
MW113.14 g/mol
LogP-1.05
Rot. Bonds

About 2,3,5-trimethyltetrazol-2-ium

2,3,5-trimethyltetrazol-2-ium (PubChem CID 15061461) has the molecular formula C4H9N4+ and a molecular weight of 113.14 g/mol. Its IUPAC name is 2,3,5-trimethyltetrazol-2-ium.

Molecular Properties

Compound Name2,3,5-trimethyltetrazol-2-ium
PubChem CID15061461
Molecular FormulaC4H9N4+
Molecular Weight113.14 g/mol
Exact Mass113.08
IUPAC Name2,3,5-trimethyltetrazol-2-ium
SMILESCc1nn(C)[n+](C)n1
InChIInChI=1S/C4H9N4/c1-4-5-7(2)8(3)6-4/h1-3H3/q+1
InChIKeyXKBPKCZUZDMCOD-UHFFFAOYSA-N
XLogP-1.05
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
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 2,3,5-trimethyltetrazol-2-ium?
The IUPAC name of 2,3,5-trimethyltetrazol-2-ium (CID 15061461) is 2,3,5-trimethyltetrazol-2-ium.
What is the SMILES notation for 2,3,5-trimethyltetrazol-2-ium?
The canonical SMILES for 2,3,5-trimethyltetrazol-2-ium is Cc1nn(C)[n+](C)n1.
What is the InChIKey of 2,3,5-trimethyltetrazol-2-ium?
The InChIKey is XKBPKCZUZDMCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N4/c1-4-5-7(2)8(3)6-4/h1-3H3/q+1.
What are the key properties of 2,3,5-trimethyltetrazol-2-ium?
2,3,5-trimethyltetrazol-2-ium has a molecular weight of 113.14 g/mol, XLogP of -1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyltetrazol-2-ium is sourced from PubChem (CID 15061461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).