1-tert-butyl-3-prop-2-enyltetrazol-1-ium

C8H15N4+ — CID 685317

IUPAC1-tert-butyl-3-prop-2-enyltetrazol-1-ium
SMILESC=CCn1nc[n+](C(C)(C)C)n1
InChIInChI=1S/C8H15N4/c1-5-6-12-9-7-11(10-12)8(2,3)4/h5,7H,1,6H2,2-4H3/q+1
InChIKeyMIRYGZMLPDJECY-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.51
Rot. Bonds2

About 1-tert-butyl-3-prop-2-enyltetrazol-1-ium

1-tert-butyl-3-prop-2-enyltetrazol-1-ium (PubChem CID 685317) has the molecular formula C8H15N4+ and a molecular weight of 167.24 g/mol. Its IUPAC name is 1-tert-butyl-3-prop-2-enyltetrazol-1-ium.

Molecular Properties

Compound Name1-tert-butyl-3-prop-2-enyltetrazol-1-ium
PubChem CID685317
Molecular FormulaC8H15N4+
Molecular Weight167.24 g/mol
Exact Mass167.13
IUPAC Name1-tert-butyl-3-prop-2-enyltetrazol-1-ium
SMILESC=CCn1nc[n+](C(C)(C)C)n1
InChIInChI=1S/C8H15N4/c1-5-6-12-9-7-11(10-12)8(2,3)4/h5,7H,1,6H2,2-4H3/q+1
InChIKeyMIRYGZMLPDJECY-UHFFFAOYSA-N
XLogP0.51
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-prop-2-enyltetrazol-1-ium?
The IUPAC name of 1-tert-butyl-3-prop-2-enyltetrazol-1-ium (CID 685317) is 1-tert-butyl-3-prop-2-enyltetrazol-1-ium.
What is the SMILES notation for 1-tert-butyl-3-prop-2-enyltetrazol-1-ium?
The canonical SMILES for 1-tert-butyl-3-prop-2-enyltetrazol-1-ium is C=CCn1nc[n+](C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-prop-2-enyltetrazol-1-ium?
The InChIKey is MIRYGZMLPDJECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N4/c1-5-6-12-9-7-11(10-12)8(2,3)4/h5,7H,1,6H2,2-4H3/q+1.
What are the key properties of 1-tert-butyl-3-prop-2-enyltetrazol-1-ium?
1-tert-butyl-3-prop-2-enyltetrazol-1-ium has a molecular weight of 167.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-prop-2-enyltetrazol-1-ium is sourced from PubChem (CID 685317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).