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

C11H16Br2N6 — CID 11143667

IUPAC4-prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium dibromide
SMILESC=CC[n+]1cnn(Cn2c[n+](CC=C)cn2)c1.[Br-].[Br-]
InChIInChI=1S/C11H16N6.2BrH/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;2*1H/q+2;;/p-2
InChIKeyWECJRTLHNAVSBP-UHFFFAOYSA-L
MW392.10 g/mol
LogP-6.46
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 dibromide

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 (PubChem CID 11143667) has the molecular formula C11H16Br2N6 and a molecular weight of 392.10 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 dibromide.

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 dibromide
PubChem CID11143667
Molecular FormulaC11H16Br2N6
Molecular Weight392.10 g/mol
Exact Mass389.98
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 dibromide
SMILESC=CC[n+]1cnn(Cn2c[n+](CC=C)cn2)c1.[Br-].[Br-]
InChIInChI=1S/C11H16N6.2BrH/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;2*1H/q+2;;/p-2
InChIKeyWECJRTLHNAVSBP-UHFFFAOYSA-L
XLogP-6.46
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.10
LogP ≤ 5-6.46
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

1,4-Bis(prop-2-enyl)-1,2,4-triazol-4-ium
CID 66809833
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
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-(4-amino-1,2,4-triazol-4-ium-1-yl)but-2-enyl]-1,2,4-triazol-4-ium-1-amine
CID 101514436
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 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?
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 dibromide (CID 11143667) 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 dibromide.
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 dibromide?
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 dibromide is C=CC[n+]1cnn(Cn2c[n+](CC=C)cn2)c1.[Br-].[Br-].
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 dibromide?
The InChIKey is WECJRTLHNAVSBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16N6.2BrH/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;2*1H/q+2;;/p-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 dibromide?
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 has a molecular weight of 392.10 g/mol, XLogP of -6.46, 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 dibromide is sourced from PubChem (CID 11143667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).