2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile

C16H14N5+ — CID 22055208

IUPAC2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile
SMILESCc1ccc(-c2nnn(-c3ccc(C)cc3)[n+]2C#N)cc1
InChIInChI=1S/C16H14N5/c1-12-3-7-14(8-4-12)16-18-19-21(20(16)11-17)15-9-5-13(2)6-10-15/h3-10H,1-2H3/q+1
InChIKeyWQGSTALNCRXTMT-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.17
Rot. Bonds2

About 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile

2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile (PubChem CID 22055208) has the molecular formula C16H14N5+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile.

Molecular Properties

Compound Name2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile
PubChem CID22055208
Molecular FormulaC16H14N5+
Molecular Weight276.32 g/mol
Exact Mass276.12
IUPAC Name2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile
SMILESCc1ccc(-c2nnn(-c3ccc(C)cc3)[n+]2C#N)cc1
InChIInChI=1S/C16H14N5/c1-12-3-7-14(8-4-12)16-18-19-21(20(16)11-17)15-9-5-13(2)6-10-15/h3-10H,1-2H3/q+1
InChIKeyWQGSTALNCRXTMT-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile?
The IUPAC name of 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile (CID 22055208) is 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile.
What is the SMILES notation for 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile?
The canonical SMILES for 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile is Cc1ccc(-c2nnn(-c3ccc(C)cc3)[n+]2C#N)cc1.
What is the InChIKey of 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile?
The InChIKey is WQGSTALNCRXTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N5/c1-12-3-7-14(8-4-12)16-18-19-21(20(16)11-17)15-9-5-13(2)6-10-15/h3-10H,1-2H3/q+1.
What are the key properties of 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile?
2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile is sourced from PubChem (CID 22055208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).