1,2,5-trimethyltetrazol-1-ium

C4H9N4+ — CID 54306926

IUPAC1,2,5-trimethyltetrazol-1-ium
SMILESCc1nnn(C)[n+]1C
InChIInChI=1S/C4H9N4/c1-4-5-6-8(3)7(4)2/h1-3H3/q+1
InChIKeySIENPDBTOPDSOJ-UHFFFAOYSA-N
MW113.14 g/mol
LogP-1.05
Rot. Bonds

About 1,2,5-trimethyltetrazol-1-ium

1,2,5-trimethyltetrazol-1-ium (PubChem CID 54306926) has the molecular formula C4H9N4+ and a molecular weight of 113.14 g/mol. Its IUPAC name is 1,2,5-trimethyltetrazol-1-ium.

Molecular Properties

Compound Name1,2,5-trimethyltetrazol-1-ium
PubChem CID54306926
Molecular FormulaC4H9N4+
Molecular Weight113.14 g/mol
Exact Mass113.08
IUPAC Name1,2,5-trimethyltetrazol-1-ium
SMILESCc1nnn(C)[n+]1C
InChIInChI=1S/C4H9N4/c1-4-5-6-8(3)7(4)2/h1-3H3/q+1
InChIKeySIENPDBTOPDSOJ-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 1,2,5-trimethyltetrazol-1-ium?
The IUPAC name of 1,2,5-trimethyltetrazol-1-ium (CID 54306926) is 1,2,5-trimethyltetrazol-1-ium.
What is the SMILES notation for 1,2,5-trimethyltetrazol-1-ium?
The canonical SMILES for 1,2,5-trimethyltetrazol-1-ium is Cc1nnn(C)[n+]1C.
What is the InChIKey of 1,2,5-trimethyltetrazol-1-ium?
The InChIKey is SIENPDBTOPDSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N4/c1-4-5-6-8(3)7(4)2/h1-3H3/q+1.
What are the key properties of 1,2,5-trimethyltetrazol-1-ium?
1,2,5-trimethyltetrazol-1-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 1,2,5-trimethyltetrazol-1-ium is sourced from PubChem (CID 54306926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).