2-tert-butyl-3-phenyltetrazol-2-ium

C11H15N4+ — CID 58319962

IUPAC2-tert-butyl-3-phenyltetrazol-2-ium
SMILESCC(C)(C)[n+]1ncnn1-c1ccccc1
InChIInChI=1S/C11H15N4/c1-11(2,3)15-13-9-12-14(15)10-7-5-4-6-8-10/h4-9H,1-3H3/q+1
InChIKeyDPXHRJNBLBANOI-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.31
Rot. Bonds1

About 2-tert-butyl-3-phenyltetrazol-2-ium

2-tert-butyl-3-phenyltetrazol-2-ium (PubChem CID 58319962) has the molecular formula C11H15N4+ and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-tert-butyl-3-phenyltetrazol-2-ium.

Molecular Properties

Compound Name2-tert-butyl-3-phenyltetrazol-2-ium
PubChem CID58319962
Molecular FormulaC11H15N4+
Molecular Weight203.27 g/mol
Exact Mass203.13
IUPAC Name2-tert-butyl-3-phenyltetrazol-2-ium
SMILESCC(C)(C)[n+]1ncnn1-c1ccccc1
InChIInChI=1S/C11H15N4/c1-11(2,3)15-13-9-12-14(15)10-7-5-4-6-8-10/h4-9H,1-3H3/q+1
InChIKeyDPXHRJNBLBANOI-UHFFFAOYSA-N
XLogP1.31
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-tert-butyl-3-phenyltetrazol-2-ium?
The IUPAC name of 2-tert-butyl-3-phenyltetrazol-2-ium (CID 58319962) is 2-tert-butyl-3-phenyltetrazol-2-ium.
What is the SMILES notation for 2-tert-butyl-3-phenyltetrazol-2-ium?
The canonical SMILES for 2-tert-butyl-3-phenyltetrazol-2-ium is CC(C)(C)[n+]1ncnn1-c1ccccc1.
What is the InChIKey of 2-tert-butyl-3-phenyltetrazol-2-ium?
The InChIKey is DPXHRJNBLBANOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4/c1-11(2,3)15-13-9-12-14(15)10-7-5-4-6-8-10/h4-9H,1-3H3/q+1.
What are the key properties of 2-tert-butyl-3-phenyltetrazol-2-ium?
2-tert-butyl-3-phenyltetrazol-2-ium has a molecular weight of 203.27 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-phenyltetrazol-2-ium is sourced from PubChem (CID 58319962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).