1-methyl-1H-tetrazol-1-ium bromide

C2H5BrN4 — CID 22020637

IUPAC1-methyl-1H-tetrazol-1-ium bromide
SMILESC[NH+]1C=NN=N1.[Br-]
InChIInChI=1S/C2H4N4.BrH/c1-6-2-3-4-5-6;/h2H,1H3;1H
InChIKeyXIBOSSQRSQSBDM-UHFFFAOYSA-N
MW164.99 g/mol
LogP-4.17
Rot. Bonds

About 1-methyl-1H-tetrazol-1-ium bromide

1-methyl-1H-tetrazol-1-ium bromide (PubChem CID 22020637) has the molecular formula C2H5BrN4 and a molecular weight of 164.99 g/mol. Its IUPAC name is 1-methyl-1H-tetrazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-1H-tetrazol-1-ium bromide
PubChem CID22020637
Molecular FormulaC2H5BrN4
Molecular Weight164.99 g/mol
Exact Mass163.97
IUPAC Name1-methyl-1H-tetrazol-1-ium bromide
SMILESC[NH+]1C=NN=N1.[Br-]
InChIInChI=1S/C2H4N4.BrH/c1-6-2-3-4-5-6;/h2H,1H3;1H
InChIKeyXIBOSSQRSQSBDM-UHFFFAOYSA-N
XLogP-4.17
TPSA41.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 5-4.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-tetrazol-1-ium bromide?
The IUPAC name of 1-methyl-1H-tetrazol-1-ium bromide (CID 22020637) is 1-methyl-1H-tetrazol-1-ium bromide.
What is the SMILES notation for 1-methyl-1H-tetrazol-1-ium bromide?
The canonical SMILES for 1-methyl-1H-tetrazol-1-ium bromide is C[NH+]1C=NN=N1.[Br-].
What is the InChIKey of 1-methyl-1H-tetrazol-1-ium bromide?
The InChIKey is XIBOSSQRSQSBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N4.BrH/c1-6-2-3-4-5-6;/h2H,1H3;1H.
What are the key properties of 1-methyl-1H-tetrazol-1-ium bromide?
1-methyl-1H-tetrazol-1-ium bromide has a molecular weight of 164.99 g/mol, XLogP of -4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-tetrazol-1-ium bromide is sourced from PubChem (CID 22020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).