1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide

C14H20IN3 — CID 67831971

IUPAC1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide
SMILESC=CCc1nn(CC=C)c(CC=C)[n+]1CC=C.[I-]
InChIInChI=1S/C14H20N3.HI/c1-5-9-13-15-17(12-8-4)14(10-6-2)16(13)11-7-3;/h5-8H,1-4,9-12H2;1H/q+1;/p-1
InChIKeyWGMXWMRIYNMUNW-UHFFFAOYSA-M
MW357.24 g/mol
LogP-1.00
Rot. Bonds8

About 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide

1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide (PubChem CID 67831971) has the molecular formula C14H20IN3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide.

Molecular Properties

Compound Name1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide
PubChem CID67831971
Molecular FormulaC14H20IN3
Molecular Weight357.24 g/mol
Exact Mass357.07
IUPAC Name1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide
SMILESC=CCc1nn(CC=C)c(CC=C)[n+]1CC=C.[I-]
InChIInChI=1S/C14H20N3.HI/c1-5-9-13-15-17(12-8-4)14(10-6-2)16(13)11-7-3;/h5-8H,1-4,9-12H2;1H/q+1;/p-1
InChIKeyWGMXWMRIYNMUNW-UHFFFAOYSA-M
XLogP-1.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide?
The IUPAC name of 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide (CID 67831971) is 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide.
What is the SMILES notation for 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide?
The canonical SMILES for 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide is C=CCc1nn(CC=C)c(CC=C)[n+]1CC=C.[I-].
What is the InChIKey of 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide?
The InChIKey is WGMXWMRIYNMUNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N3.HI/c1-5-9-13-15-17(12-8-4)14(10-6-2)16(13)11-7-3;/h5-8H,1-4,9-12H2;1H/q+1;/p-1.
What are the key properties of 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide?
1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide has a molecular weight of 357.24 g/mol, XLogP of -1.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide is sourced from PubChem (CID 67831971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).