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

C16H14N5+ — CID 2762688

IUPAC2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile
SMILESCc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14N5/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/q+1
InChIKeyJYHYDJKUXBEAHD-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.03
Rot. Bonds2

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

2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile (PubChem CID 2762688) has the molecular formula C16H14N5+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile.

Molecular Properties

Compound Name2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile
PubChem CID2762688
Molecular FormulaC16H14N5+
Molecular Weight276.32 g/mol
Exact Mass276.12
IUPAC Name2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile
SMILESCc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14N5/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/q+1
InChIKeyJYHYDJKUXBEAHD-UHFFFAOYSA-N
XLogP2.03
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.03
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?
The IUPAC name of 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile (CID 2762688) is 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile.
What is the SMILES notation for 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile?
The canonical SMILES for 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile is Cc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile?
The InChIKey is JYHYDJKUXBEAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N5/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/q+1.
What are the key properties of 2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile?
2,3-bis(4-methylphenyl)tetrazol-2-ium-5-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 2.03, 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 is sourced from PubChem (CID 2762688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).