1-benzyl-4-methyltetrazol-4-ium-5-amine chloride

C9H12ClN5 — CID 130156033

IUPAC1-benzyl-4-methyltetrazol-4-ium-5-amine chloride
SMILESC[n+]1nnn(Cc2ccccc2)c1N.[Cl-]
InChIInChI=1S/C9H11N5.ClH/c1-13-9(10)14(12-11-13)7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3;1H
InChIKeyFTDIKXSETJPYQM-UHFFFAOYSA-N
MW225.68 g/mol
LogP-3.26
Rot. Bonds2

About 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride

1-benzyl-4-methyltetrazol-4-ium-5-amine chloride (PubChem CID 130156033) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride.

Molecular Properties

Compound Name1-benzyl-4-methyltetrazol-4-ium-5-amine chloride
PubChem CID130156033
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name1-benzyl-4-methyltetrazol-4-ium-5-amine chloride
SMILESC[n+]1nnn(Cc2ccccc2)c1N.[Cl-]
InChIInChI=1S/C9H11N5.ClH/c1-13-9(10)14(12-11-13)7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3;1H
InChIKeyFTDIKXSETJPYQM-UHFFFAOYSA-N
XLogP-3.26
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 5-3.26
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 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride?
The IUPAC name of 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride (CID 130156033) is 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride.
What is the SMILES notation for 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride?
The canonical SMILES for 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride is C[n+]1nnn(Cc2ccccc2)c1N.[Cl-].
What is the InChIKey of 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride?
The InChIKey is FTDIKXSETJPYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5.ClH/c1-13-9(10)14(12-11-13)7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3;1H.
What are the key properties of 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride?
1-benzyl-4-methyltetrazol-4-ium-5-amine chloride has a molecular weight of 225.68 g/mol, XLogP of -3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyltetrazol-4-ium-5-amine chloride is sourced from PubChem (CID 130156033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).