2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol

C7H12N3O+ — CID 102131861

IUPAC2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol
SMILESC=Cc1c[n+](CCO)nn1C
InChIInChI=1S/C7H12N3O/c1-3-7-6-10(4-5-11)8-9(7)2/h3,6,11H,1,4-5H2,2H3/q+1
InChIKeySSMMRHVSQVIMSM-UHFFFAOYSA-N
MW154.19 g/mol
LogP-0.66
Rot. Bonds3

About 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol

2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol (PubChem CID 102131861) has the molecular formula C7H12N3O+ and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol
PubChem CID102131861
Molecular FormulaC7H12N3O+
Molecular Weight154.19 g/mol
Exact Mass154.10
IUPAC Name2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol
SMILESC=Cc1c[n+](CCO)nn1C
InChIInChI=1S/C7H12N3O/c1-3-7-6-10(4-5-11)8-9(7)2/h3,6,11H,1,4-5H2,2H3/q+1
InChIKeySSMMRHVSQVIMSM-UHFFFAOYSA-N
XLogP-0.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Ethenyltriazol-1-yl)ethanol
CID 101486882
1-Butyl-4-ethenyltriazole
CID 21679664
5-Ethenyl-1-(ethoxymethyl)triazole
CID 22616280
4-ethenyl-1-methyl-1H-1,2,3-triazole
CID 54142688
2-(4-Ethyltriazol-1-yl)ethanol
CID 66634570
2-(4-Methyltriazol-1-yl)ethanol
CID 66634666
2-[4-[(Dimethylamino)methyl]triazol-1-yl]ethanol
CID 68390616
2-(5-Methyltriazol-1-yl)ethanol
CID 68448187
2-(4-Prop-1-en-2-yltriazol-1-yl)ethanol
CID 90920714
3-(4-Methyltriazol-1-yl)propan-1-ol
CID 115011415
2-(4-Propan-2-yltriazol-1-yl)ethanol
CID 115012061
4-Ethenyl-1-propan-2-yltriazole
CID 117682123

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
The IUPAC name of 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol (CID 102131861) is 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol is C=Cc1c[n+](CCO)nn1C.
What is the InChIKey of 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
The InChIKey is SSMMRHVSQVIMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3O/c1-3-7-6-10(4-5-11)8-9(7)2/h3,6,11H,1,4-5H2,2H3/q+1.
What are the key properties of 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol has a molecular weight of 154.19 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 102131861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).