methyl 2-(3-oxobutyl)triazole-4-carboxylate

C8H11N3O3 — CID 134498418

IUPACmethyl 2-(3-oxobutyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnn(CCC(C)=O)n1
InChIInChI=1S/C8H11N3O3/c1-6(12)3-4-11-9-5-7(10-11)8(13)14-2/h5H,3-4H2,1-2H3
InChIKeyKCPNZARFYFGFFX-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.04
Rot. Bonds4

About methyl 2-(3-oxobutyl)triazole-4-carboxylate

methyl 2-(3-oxobutyl)triazole-4-carboxylate (PubChem CID 134498418) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 2-(3-oxobutyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-oxobutyl)triazole-4-carboxylate
PubChem CID134498418
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl 2-(3-oxobutyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnn(CCC(C)=O)n1
InChIInChI=1S/C8H11N3O3/c1-6(12)3-4-11-9-5-7(10-11)8(13)14-2/h5H,3-4H2,1-2H3
InChIKeyKCPNZARFYFGFFX-UHFFFAOYSA-N
XLogP0.04
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-oxohexyl)triazole-4-carboxamide
CID 67367588
methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate
CID 139422154
6-(4-aminotriazol-2-yl)hexan-2-one
CID 67367591
2-ethyl-N-methoxytriazole-4-carboxamide
CID 130657611
N-hydroxy-2-methyltriazole-4-carboxamide
CID 137244792
4-(tetrazol-2-yl)butan-2-one
CID 11171015
methyl 1-[2-[(2-ethyltriazol-4-yl)amino]-2-oxoethyl]pyrazole-3-carboxylate
CID 46988642
methyl 1-propylpyrazole-3-carboxylate
CID 25247474
methyl pyrazolo[1,5-b]pyridazine-6-carboxylate
CID 155892504
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 6-(aminomethyl)pyrazine-2-carboxylate
CID 58009434
methyl 1-methyl-6-oxopyrimidine-4-carboxylate
CID 141087181

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxobutyl)triazole-4-carboxylate?
The IUPAC name of methyl 2-(3-oxobutyl)triazole-4-carboxylate (CID 134498418) is methyl 2-(3-oxobutyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-oxobutyl)triazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-oxobutyl)triazole-4-carboxylate is COC(=O)c1cnn(CCC(C)=O)n1.
What is the InChIKey of methyl 2-(3-oxobutyl)triazole-4-carboxylate?
The InChIKey is KCPNZARFYFGFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(12)3-4-11-9-5-7(10-11)8(13)14-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-(3-oxobutyl)triazole-4-carboxylate?
methyl 2-(3-oxobutyl)triazole-4-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxobutyl)triazole-4-carboxylate is sourced from PubChem (CID 134498418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).