methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate

C9H13N3O2 — CID 101232294

IUPACmethyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC=C(C)C)nn1
InChIInChI=1S/C9H13N3O2/c1-7(2)4-5-12-6-8(10-11-12)9(13)14-3/h4,6H,5H2,1-3H3
InChIKeyMGBRBAHJNITKCV-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.03
Rot. Bonds3

About methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate

methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate (PubChem CID 101232294) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate
PubChem CID101232294
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Namemethyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC=C(C)C)nn1
InChIInChI=1S/C9H13N3O2/c1-7(2)4-5-12-6-8(10-11-12)9(13)14-3/h4,6H,5H2,1-3H3
InChIKeyMGBRBAHJNITKCV-UHFFFAOYSA-N
XLogP1.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate (CID 101232294) is methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate is COC(=O)c1cn(CC=C(C)C)nn1.
What is the InChIKey of methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate?
The InChIKey is MGBRBAHJNITKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(2)4-5-12-6-8(10-11-12)9(13)14-3/h4,6H,5H2,1-3H3.
What are the key properties of methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate?
methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate is sourced from PubChem (CID 101232294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).