2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride

C16H14ClN5 — CID 2762687

IUPAC2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride
SMILESCc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C16H14N5.ClH/c1-12-3-7-14(8-4-12)20-18-16(11-17)19-21(20)15-9-5-13(2)6-10-15;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeySSJZAXOTLCJNLF-UHFFFAOYSA-M
MW311.78 g/mol
LogP-0.96
Rot. Bonds2

About 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride

2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride (PubChem CID 2762687) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride.

Molecular Properties

Compound Name2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride
PubChem CID2762687
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC Name2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride
SMILESCc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C16H14N5.ClH/c1-12-3-7-14(8-4-12)20-18-16(11-17)19-21(20)15-9-5-13(2)6-10-15;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeySSJZAXOTLCJNLF-UHFFFAOYSA-M
XLogP-0.96
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 5-0.96
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-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride?
The IUPAC name of 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride (CID 2762687) is 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride.
What is the SMILES notation for 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride?
The canonical SMILES for 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride is Cc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C)cc2)cc1.[Cl-].
What is the InChIKey of 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride?
The InChIKey is SSJZAXOTLCJNLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N5.ClH/c1-12-3-7-14(8-4-12)20-18-16(11-17)19-21(20)15-9-5-13(2)6-10-15;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride?
2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride has a molecular weight of 311.78 g/mol, XLogP of -0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile chloride is sourced from PubChem (CID 2762687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).