2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium

C17H13N4S+ — CID 22950688

IUPAC2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium
SMILESc1ccc(-n2nc(-c3ccsc3)n[n+]2-c2ccccc2)cc1
InChIInChI=1S/C17H13N4S/c1-3-7-15(8-4-1)20-18-17(14-11-12-22-13-14)19-21(20)16-9-5-2-6-10-16/h1-13H/q+1
InChIKeyKNEVUXKACOFWIG-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.27
Rot. Bonds3

About 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium

2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium (PubChem CID 22950688) has the molecular formula C17H13N4S+ and a molecular weight of 305.39 g/mol. Its IUPAC name is 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium.

Molecular Properties

Compound Name2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium
PubChem CID22950688
Molecular FormulaC17H13N4S+
Molecular Weight305.39 g/mol
Exact Mass305.09
IUPAC Name2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium
SMILESc1ccc(-n2nc(-c3ccsc3)n[n+]2-c2ccccc2)cc1
InChIInChI=1S/C17H13N4S/c1-3-7-15(8-4-1)20-18-17(14-11-12-22-13-14)19-21(20)16-9-5-2-6-10-16/h1-13H/q+1
InChIKeyKNEVUXKACOFWIG-UHFFFAOYSA-N
XLogP3.27
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-diphenyl-5-thiophen-3-yltetrazol-2-ium?
The IUPAC name of 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium (CID 22950688) is 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium.
What is the SMILES notation for 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium?
The canonical SMILES for 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium is c1ccc(-n2nc(-c3ccsc3)n[n+]2-c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium?
The InChIKey is KNEVUXKACOFWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N4S/c1-3-7-15(8-4-1)20-18-17(14-11-12-22-13-14)19-21(20)16-9-5-2-6-10-16/h1-13H/q+1.
What are the key properties of 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium?
2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium has a molecular weight of 305.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium is sourced from PubChem (CID 22950688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).