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

C13H18N6+2 — CID 123732539

IUPAC1-[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
SMILESC=CC(=CC(=CC)n1c[n+](C)cn1)n1c[n+](C)cn1
InChIInChI=1S/C13H18N6/c1-5-12(18-10-16(3)8-14-18)7-13(6-2)19-11-17(4)9-15-19/h5-11H,1H2,2-4H3/q+2
InChIKeyPYTNNSIFYHIQQB-UHFFFAOYSA-N
MW258.33 g/mol
LogP0.32
Rot. Bonds4

About 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

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 (PubChem CID 123732539) has the molecular formula C13H18N6+2 and a molecular weight of 258.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123732539
Molecular FormulaC13H18N6+2
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name1-[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
SMILESC=CC(=CC(=CC)n1c[n+](C)cn1)n1c[n+](C)cn1
InChIInChI=1S/C13H18N6/c1-5-12(18-10-16(3)8-14-18)7-13(6-2)19-11-17(4)9-15-19/h5-11H,1H2,2-4H3/q+2
InChIKeyPYTNNSIFYHIQQB-UHFFFAOYSA-N
XLogP0.32
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-Penta-1,3-dien-3-yl-1,2,4-triazole
CID 123631771
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 130436682
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 139437223
ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
CID 145001229
4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole
CID 146539253
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 146539347
Iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium
CID 153088729
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole
CID 156343800
1-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,2,4-triazole
CID 164135175
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
4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole
CID 102598227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=CC(=CC)n1c[n+](C)cn1)n1c[n+](C)cn1.
What is the InChIKey of 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?
The InChIKey is PYTNNSIFYHIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-5-12(18-10-16(3)8-14-18)7-13(6-2)19-11-17(4)9-15-19/h5-11H,1H2,2-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 258.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123732539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).