2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium

C14H10N8 — CID 732431

IUPAC2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium
SMILESc1ccc(-c2nn(-c3ccccc3)[n+](-c3nnn[n-]3)n2)cc1
InChIInChI=1S/C14H10N8/c1-3-7-11(8-4-1)13-17-21(12-9-5-2-6-10-12)22(18-13)14-15-19-20-16-14/h1-10H
InChIKeyTYQMURMXSIMFSS-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.35
Rot. Bonds3

About 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium

2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium (PubChem CID 732431) has the molecular formula C14H10N8 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium.

Molecular Properties

Compound Name2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium
PubChem CID732431
Molecular FormulaC14H10N8
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium
SMILESc1ccc(-c2nn(-c3ccccc3)[n+](-c3nnn[n-]3)n2)cc1
InChIInChI=1S/C14H10N8/c1-3-7-11(8-4-1)13-17-21(12-9-5-2-6-10-12)22(18-13)14-15-19-20-16-14/h1-10H
InChIKeyTYQMURMXSIMFSS-UHFFFAOYSA-N
XLogP0.35
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium?
The IUPAC name of 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium (CID 732431) is 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium.
What is the SMILES notation for 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium?
The canonical SMILES for 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium is c1ccc(-c2nn(-c3ccccc3)[n+](-c3nnn[n-]3)n2)cc1.
What is the InChIKey of 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium?
The InChIKey is TYQMURMXSIMFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N8/c1-3-7-11(8-4-1)13-17-21(12-9-5-2-6-10-12)22(18-13)14-15-19-20-16-14/h1-10H.
What are the key properties of 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium?
2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium has a molecular weight of 290.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-3-ium is sourced from PubChem (CID 732431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).