3-phenyl-2H-tetrazol-3-ium chloride

C7H7ClN4 — CID 22988401

IUPAC3-phenyl-2H-tetrazol-3-ium chloride
SMILES[Cl-].c1ccc(-[n+]2ncn[nH]2)cc1
InChIInChI=1S/C7H6N4.ClH/c1-2-4-7(5-3-1)11-9-6-8-10-11;/h1-6H;1H
InChIKeyAIQNLGPVVLBVOC-UHFFFAOYSA-N
MW182.61 g/mol
LogP-2.91
Rot. Bonds1

About 3-phenyl-2H-tetrazol-3-ium chloride

3-phenyl-2H-tetrazol-3-ium chloride (PubChem CID 22988401) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 3-phenyl-2H-tetrazol-3-ium chloride.

Molecular Properties

Compound Name3-phenyl-2H-tetrazol-3-ium chloride
PubChem CID22988401
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name3-phenyl-2H-tetrazol-3-ium chloride
SMILES[Cl-].c1ccc(-[n+]2ncn[nH]2)cc1
InChIInChI=1S/C7H6N4.ClH/c1-2-4-7(5-3-1)11-9-6-8-10-11;/h1-6H;1H
InChIKeyAIQNLGPVVLBVOC-UHFFFAOYSA-N
XLogP-2.91
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
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 3-phenyl-2H-tetrazol-3-ium chloride?
The IUPAC name of 3-phenyl-2H-tetrazol-3-ium chloride (CID 22988401) is 3-phenyl-2H-tetrazol-3-ium chloride.
What is the SMILES notation for 3-phenyl-2H-tetrazol-3-ium chloride?
The canonical SMILES for 3-phenyl-2H-tetrazol-3-ium chloride is [Cl-].c1ccc(-[n+]2ncn[nH]2)cc1.
What is the InChIKey of 3-phenyl-2H-tetrazol-3-ium chloride?
The InChIKey is AIQNLGPVVLBVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4.ClH/c1-2-4-7(5-3-1)11-9-6-8-10-11;/h1-6H;1H.
What are the key properties of 3-phenyl-2H-tetrazol-3-ium chloride?
3-phenyl-2H-tetrazol-3-ium chloride has a molecular weight of 182.61 g/mol, XLogP of -2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2H-tetrazol-3-ium chloride is sourced from PubChem (CID 22988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).