4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium

C11H16N6+2 — CID 11143668

IUPAC4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
SMILESC=CC[n+]1cnn(Cn2c[n+](CC=C)cn2)c1
InChIInChI=1S/C11H16N6/c1-3-5-14-7-12-16(9-14)11-17-10-15(6-4-2)8-13-17/h3-4,7-10H,1-2,5-6,11H2/q+2
InChIKeyONWVJYPJDKGGPV-UHFFFAOYSA-N
MW232.29 g/mol
LogP-0.47
Rot. Bonds6

About 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium

4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium (PubChem CID 11143668) has the molecular formula C11H16N6+2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
PubChem CID11143668
Molecular FormulaC11H16N6+2
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
SMILESC=CC[n+]1cnn(Cn2c[n+](CC=C)cn2)c1
InChIInChI=1S/C11H16N6/c1-3-5-14-7-12-16(9-14)11-17-10-15(6-4-2)8-13-17/h3-4,7-10H,1-2,5-6,11H2/q+2
InChIKeyONWVJYPJDKGGPV-UHFFFAOYSA-N
XLogP-0.47
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bqrjeqicvjyagg-xnwczrbmsa-
CID 13133628
3-(1,2,4-Triazol-1-yl)-2-(1,2,4-triazol-1-yl-methyl)-propene
CID 13295575
N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine
CID 13325786
1,4-Bis(prop-2-enyl)-1,2,4-triazol-4-ium
CID 66809833
N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine
CID 69327473
N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
CID 69328529
1-[1-Ethenyl-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)penta-1,3-dienyl]-4-methyl-1,2,4-triazol-4-ium
CID 123732539
4-Prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium dibromide
CID 11143667
4-Butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
CID 15876261
1-[(Z)-prop-1-enyl]-1,2,4-triazole;1-[(E)-prop-1-enyl]-1,2,4-triazole
CID 44889687
4-[(E)-4-(4-amino-1,2,4-triazol-4-ium-1-yl)but-2-enyl]-1,2,4-triazol-4-ium-1-amine
CID 101514436
1-[(Z)-4-(4-amino-1,2,4-triazol-4-ium-1-yl)but-2-enyl]-1,2,4-triazol-4-ium-4-amine
CID 101514440

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium (CID 11143668) is 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium is C=CC[n+]1cnn(Cn2c[n+](CC=C)cn2)c1.
What is the InChIKey of 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is ONWVJYPJDKGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6/c1-3-5-14-7-12-16(9-14)11-17-10-15(6-4-2)8-13-17/h3-4,7-10H,1-2,5-6,11H2/q+2.
What are the key properties of 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 232.29 g/mol, XLogP of -0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 11143668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).