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

C16H18ClN5O — CID 139759777

IUPAC2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate
SMILESCc1ccccc1N1N=C(C#N)[NH2+]N1c1ccccc1C.O.[Cl-]
InChIInChI=1S/C16H15N5.ClH.H2O/c1-12-7-3-5-9-14(12)20-18-16(11-17)19-21(20)15-10-6-4-8-13(15)2;;/h3-10H,1-2H3,(H,18,19);1H;1H2
InChIKeyBISWDPOTGHSEQZ-UHFFFAOYSA-N
MW331.81 g/mol
LogP-1.96
Rot. Bonds2

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

2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate (PubChem CID 139759777) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate.

Molecular Properties

Compound Name2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate
PubChem CID139759777
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate
SMILESCc1ccccc1N1N=C(C#N)[NH2+]N1c1ccccc1C.O.[Cl-]
InChIInChI=1S/C16H15N5.ClH.H2O/c1-12-7-3-5-9-14(12)20-18-16(11-17)19-21(20)15-10-6-4-8-13(15)2;;/h3-10H,1-2H3,(H,18,19);1H;1H2
InChIKeyBISWDPOTGHSEQZ-UHFFFAOYSA-N
XLogP-1.96
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 5-1.96
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(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate?
The IUPAC name of 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate (CID 139759777) is 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate.
What is the SMILES notation for 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate?
The canonical SMILES for 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate is Cc1ccccc1N1N=C(C#N)[NH2+]N1c1ccccc1C.O.[Cl-].
What is the InChIKey of 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate?
The InChIKey is BISWDPOTGHSEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5.ClH.H2O/c1-12-7-3-5-9-14(12)20-18-16(11-17)19-21(20)15-10-6-4-8-13(15)2;;/h3-10H,1-2H3,(H,18,19);1H;1H2.
What are the key properties of 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate?
2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate has a molecular weight of 331.81 g/mol, XLogP of -1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate is sourced from PubChem (CID 139759777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).