2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride

C19H17ClN4 — CID 67708659

IUPAC2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride
SMILES[Cl-].c1ccc(C2=[N+](c3ccccc3)NN(c3ccccc3)N2)cc1
InChIInChI=1S/C19H16N4.ClH/c1-4-10-16(11-5-1)19-20-23(18-14-8-3-9-15-18)21-22(19)17-12-6-2-7-13-17;/h1-15,21H;1H
InChIKeyQRGDIZDCLVYTAW-UHFFFAOYSA-N
MW336.83 g/mol
LogP0.23
Rot. Bonds3

About 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride

2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride (PubChem CID 67708659) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride.

Molecular Properties

Compound Name2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride
PubChem CID67708659
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride
SMILES[Cl-].c1ccc(C2=[N+](c3ccccc3)NN(c3ccccc3)N2)cc1
InChIInChI=1S/C19H16N4.ClH/c1-4-10-16(11-5-1)19-20-23(18-14-8-3-9-15-18)21-22(19)17-12-6-2-7-13-17;/h1-15,21H;1H
InChIKeyQRGDIZDCLVYTAW-UHFFFAOYSA-N
XLogP0.23
TPSA30.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride?
The IUPAC name of 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride (CID 67708659) is 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride.
What is the SMILES notation for 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride?
The canonical SMILES for 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride is [Cl-].c1ccc(C2=[N+](c3ccccc3)NN(c3ccccc3)N2)cc1.
What is the InChIKey of 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride?
The InChIKey is QRGDIZDCLVYTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4.ClH/c1-4-10-16(11-5-1)19-20-23(18-14-8-3-9-15-18)21-22(19)17-12-6-2-7-13-17;/h1-15,21H;1H.
What are the key properties of 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride?
2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride has a molecular weight of 336.83 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-triphenyl-1,3-dihydrotetrazol-4-ium chloride is sourced from PubChem (CID 67708659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).