methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate

C6H10N3O2+ — CID 135045157

IUPACmethyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate
SMILESCOC(=O)C[n+]1cnn(C)c1
InChIInChI=1S/C6H10N3O2/c1-8-5-9(4-7-8)3-6(10)11-2/h4-5H,3H2,1-2H3/q+1
InChIKeyCXUXKOCNMWVMQB-UHFFFAOYSA-N
MW156.16 g/mol
LogP-1.12
Rot. Bonds2

About methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate

methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate (PubChem CID 135045157) has the molecular formula C6H10N3O2+ and a molecular weight of 156.16 g/mol. Its IUPAC name is methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate
PubChem CID135045157
Molecular FormulaC6H10N3O2+
Molecular Weight156.16 g/mol
Exact Mass156.08
IUPAC Namemethyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate
SMILESCOC(=O)C[n+]1cnn(C)c1
InChIInChI=1S/C6H10N3O2/c1-8-5-9(4-7-8)3-6(10)11-2/h4-5H,3H2,1-2H3/q+1
InChIKeyCXUXKOCNMWVMQB-UHFFFAOYSA-N
XLogP-1.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate?
The IUPAC name of methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate (CID 135045157) is methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate.
What is the SMILES notation for methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate?
The canonical SMILES for methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate is COC(=O)C[n+]1cnn(C)c1.
What is the InChIKey of methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate?
The InChIKey is CXUXKOCNMWVMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N3O2/c1-8-5-9(4-7-8)3-6(10)11-2/h4-5H,3H2,1-2H3/q+1.
What are the key properties of methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate?
methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate has a molecular weight of 156.16 g/mol, XLogP of -1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate is sourced from PubChem (CID 135045157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).