5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride

C6H9ClN6 — CID 139181550

IUPAC5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride
SMILESC[n+]1ccn(Cc2nn[nH]n2)c1.[Cl-]
InChIInChI=1S/C6H9N6.ClH/c1-11-2-3-12(5-11)4-6-7-9-10-8-6;/h2-3,5H,4H2,1H3,(H,7,8,9,10);1H/q+1;/p-1
InChIKeyZJCFREHSKNGHQL-UHFFFAOYSA-M
MW200.63 g/mol
LogP-4.12
Rot. Bonds2

About 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride

5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride (PubChem CID 139181550) has the molecular formula C6H9ClN6 and a molecular weight of 200.63 g/mol. Its IUPAC name is 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride.

Molecular Properties

Compound Name5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride
PubChem CID139181550
Molecular FormulaC6H9ClN6
Molecular Weight200.63 g/mol
Exact Mass200.06
IUPAC Name5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride
SMILESC[n+]1ccn(Cc2nn[nH]n2)c1.[Cl-]
InChIInChI=1S/C6H9N6.ClH/c1-11-2-3-12(5-11)4-6-7-9-10-8-6;/h2-3,5H,4H2,1H3,(H,7,8,9,10);1H/q+1;/p-1
InChIKeyZJCFREHSKNGHQL-UHFFFAOYSA-M
XLogP-4.12
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 5-4.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride?
The IUPAC name of 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride (CID 139181550) is 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride.
What is the SMILES notation for 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride?
The canonical SMILES for 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride is C[n+]1ccn(Cc2nn[nH]n2)c1.[Cl-].
What is the InChIKey of 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride?
The InChIKey is ZJCFREHSKNGHQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N6.ClH/c1-11-2-3-12(5-11)4-6-7-9-10-8-6;/h2-3,5H,4H2,1H3,(H,7,8,9,10);1H/q+1;/p-1.
What are the key properties of 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride?
5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride has a molecular weight of 200.63 g/mol, XLogP of -4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride is sourced from PubChem (CID 139181550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).