3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide

C17H18BrN7 — CID 22403012

IUPAC3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide
SMILESCc1nn(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)nc1C.[Br-]
InChIInChI=1S/C17H17N7.BrH/c1-13-14(2)19-23(18-13)24-21-17(15-9-5-3-6-10-15)20-22(24)16-11-7-4-8-12-16;/h3-12H,1-2H3,(H,20,21);1H
InChIKeyRJMKBHYBUZFPSL-UHFFFAOYSA-N
MW400.28 g/mol
LogP-1.89
Rot. Bonds3

About 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide

3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide (PubChem CID 22403012) has the molecular formula C17H18BrN7 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide.

Molecular Properties

Compound Name3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide
PubChem CID22403012
Molecular FormulaC17H18BrN7
Molecular Weight400.28 g/mol
Exact Mass399.08
IUPAC Name3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide
SMILESCc1nn(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)nc1C.[Br-]
InChIInChI=1S/C17H17N7.BrH/c1-13-14(2)19-23(18-13)24-21-17(15-9-5-3-6-10-15)20-22(24)16-11-7-4-8-12-16;/h3-12H,1-2H3,(H,20,21);1H
InChIKeyRJMKBHYBUZFPSL-UHFFFAOYSA-N
XLogP-1.89
TPSA66.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzamidine
CID 71593949
4-[5-(4-Carbamimidoylphenyl)-2-phenyl-triazol-4-yl]benzamidine
CID 71593965
N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline
CID 14381184
2-(4,5-Dimethyltriazol-2-yl)-3,5-diphenyltetrazol-3-ium
CID 22465243
2-(4,5-Dimethyltriazol-2-yl)-2,5-diphenyltetrazol-2-ium
CID 67359495
3-(4,5-Dimethyldiazol-2-yl)-2,5-diphenyl tetrazolium bromide
CID 87126124
4-(5-phenyl-2H-triazol-4-yl)aniline
CID 153311532
N-[(Z)-[(4,5-dimethyltriazol-1-yl)-phenylmethylidene]amino]aniline
CID 101532427
N-[(E)-[(4,5-dimethyltriazol-1-yl)-phenylmethylidene]amino]aniline
CID 14381183
N-[(E)-[(4,5-dimethyltriazol-2-yl)-(4-methylphenyl)methylidene]amino]aniline
CID 14616725
3-(4,5-dimethyltriazol-2-yl)-2,4-diphenyl-1H-tetrazol-4-ium chloride
CID 20095201
3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazole
CID 22403013

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
The IUPAC name of 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide (CID 22403012) is 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide.
What is the SMILES notation for 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
The canonical SMILES for 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide is Cc1nn(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)nc1C.[Br-].
What is the InChIKey of 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
The InChIKey is RJMKBHYBUZFPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7.BrH/c1-13-14(2)19-23(18-13)24-21-17(15-9-5-3-6-10-15)20-22(24)16-11-7-4-8-12-16;/h3-12H,1-2H3,(H,20,21);1H.
What are the key properties of 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide has a molecular weight of 400.28 g/mol, XLogP of -1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyltriazol-2-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide is sourced from PubChem (CID 22403012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).