1-prop-2-enyl-2H-tetrazol-1-ium

C4H7N4+ — CID 174824837

IUPAC1-prop-2-enyl-2H-tetrazol-1-ium
SMILESC=CC[n+]1cnn[nH]1
InChIInChI=1S/C4H6N4/c1-2-3-8-4-5-6-7-8/h2,4H,1,3H2/p+1
InChIKeyGCQUZKXRJRPLCV-UHFFFAOYSA-O
MW111.13 g/mol
LogP-0.72
Rot. Bonds2

About 1-prop-2-enyl-2H-tetrazol-1-ium

1-prop-2-enyl-2H-tetrazol-1-ium (PubChem CID 174824837) has the molecular formula C4H7N4+ and a molecular weight of 111.13 g/mol. Its IUPAC name is 1-prop-2-enyl-2H-tetrazol-1-ium.

Molecular Properties

Compound Name1-prop-2-enyl-2H-tetrazol-1-ium
PubChem CID174824837
Molecular FormulaC4H7N4+
Molecular Weight111.13 g/mol
Exact Mass111.07
IUPAC Name1-prop-2-enyl-2H-tetrazol-1-ium
SMILESC=CC[n+]1cnn[nH]1
InChIInChI=1S/C4H6N4/c1-2-3-8-4-5-6-7-8/h2,4H,1,3H2/p+1
InChIKeyGCQUZKXRJRPLCV-UHFFFAOYSA-O
XLogP-0.72
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.13
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-prop-2-enyl-2H-tetrazol-1-ium?
The IUPAC name of 1-prop-2-enyl-2H-tetrazol-1-ium (CID 174824837) is 1-prop-2-enyl-2H-tetrazol-1-ium.
What is the SMILES notation for 1-prop-2-enyl-2H-tetrazol-1-ium?
The canonical SMILES for 1-prop-2-enyl-2H-tetrazol-1-ium is C=CC[n+]1cnn[nH]1.
What is the InChIKey of 1-prop-2-enyl-2H-tetrazol-1-ium?
The InChIKey is GCQUZKXRJRPLCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N4/c1-2-3-8-4-5-6-7-8/h2,4H,1,3H2/p+1.
What are the key properties of 1-prop-2-enyl-2H-tetrazol-1-ium?
1-prop-2-enyl-2H-tetrazol-1-ium has a molecular weight of 111.13 g/mol, XLogP of -0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2H-tetrazol-1-ium is sourced from PubChem (CID 174824837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).