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

C9H12N5+ — CID 130156034

IUPAC1-benzyl-4-methyltetrazol-4-ium-5-amine
SMILESC[n+]1nnn(Cc2ccccc2)c1N
InChIInChI=1S/C9H11N5/c1-13-9(10)14(12-11-13)7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3/p+1
InChIKeyMRMSALXEAXUXIC-UHFFFAOYSA-O
MW190.23 g/mol
LogP-0.27
Rot. Bonds2

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

1-benzyl-4-methyltetrazol-4-ium-5-amine (PubChem CID 130156034) has the molecular formula C9H12N5+ and a molecular weight of 190.23 g/mol. Its IUPAC name is 1-benzyl-4-methyltetrazol-4-ium-5-amine.

Molecular Properties

Compound Name1-benzyl-4-methyltetrazol-4-ium-5-amine
PubChem CID130156034
Molecular FormulaC9H12N5+
Molecular Weight190.23 g/mol
Exact Mass190.11
IUPAC Name1-benzyl-4-methyltetrazol-4-ium-5-amine
SMILESC[n+]1nnn(Cc2ccccc2)c1N
InChIInChI=1S/C9H11N5/c1-13-9(10)14(12-11-13)7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3/p+1
InChIKeyMRMSALXEAXUXIC-UHFFFAOYSA-O
XLogP-0.27
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 5-0.27
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?
The IUPAC name of 1-benzyl-4-methyltetrazol-4-ium-5-amine (CID 130156034) is 1-benzyl-4-methyltetrazol-4-ium-5-amine.
What is the SMILES notation for 1-benzyl-4-methyltetrazol-4-ium-5-amine?
The canonical SMILES for 1-benzyl-4-methyltetrazol-4-ium-5-amine is C[n+]1nnn(Cc2ccccc2)c1N.
What is the InChIKey of 1-benzyl-4-methyltetrazol-4-ium-5-amine?
The InChIKey is MRMSALXEAXUXIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N5/c1-13-9(10)14(12-11-13)7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3/p+1.
What are the key properties of 1-benzyl-4-methyltetrazol-4-ium-5-amine?
1-benzyl-4-methyltetrazol-4-ium-5-amine has a molecular weight of 190.23 g/mol, XLogP of -0.27, 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 is sourced from PubChem (CID 130156034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).