2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride

C16H16ClN5 — CID 66842413

IUPAC2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride
SMILESCc1ccc(N2N=C(C#N)[NH2+]N2c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C16H15N5.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,(H,18,19);1H
InChIKeyBBACTMKZJZNFQE-UHFFFAOYSA-N
MW313.79 g/mol
LogP-1.14
Rot. Bonds2

About 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride

2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride (PubChem CID 66842413) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride.

Molecular Properties

Compound Name2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride
PubChem CID66842413
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride
SMILESCc1ccc(N2N=C(C#N)[NH2+]N2c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C16H15N5.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,(H,18,19);1H
InChIKeyBBACTMKZJZNFQE-UHFFFAOYSA-N
XLogP-1.14
TPSA59.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride?
The IUPAC name of 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride (CID 66842413) is 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride.
What is the SMILES notation for 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride?
The canonical SMILES for 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride is Cc1ccc(N2N=C(C#N)[NH2+]N2c2ccc(C)cc2)cc1.[Cl-].
What is the InChIKey of 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride?
The InChIKey is BBACTMKZJZNFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5.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,(H,18,19);1H.
What are the key properties of 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride?
2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride has a molecular weight of 313.79 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile chloride is sourced from PubChem (CID 66842413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).