methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate

C8H11N3O3 — CID 164663131

IUPACmethyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cn(C)nn1
InChIInChI=1S/C8H11N3O3/c1-11-5-6(9-10-11)7(12)3-4-8(13)14-2/h5H,3-4H2,1-2H3
InChIKeyVXTJXUKEXWUTFM-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.05
Rot. Bonds4

About methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate

methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate (PubChem CID 164663131) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate
PubChem CID164663131
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cn(C)nn1
InChIInChI=1S/C8H11N3O3/c1-11-5-6(9-10-11)7(12)3-4-8(13)14-2/h5H,3-4H2,1-2H3
InChIKeyVXTJXUKEXWUTFM-UHFFFAOYSA-N
XLogP-0.05
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 ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate (CID 164663131) is methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1cn(C)nn1.
What is the InChIKey of methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate?
The InChIKey is VXTJXUKEXWUTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-11-5-6(9-10-11)7(12)3-4-8(13)14-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate?
methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate has a molecular weight of 197.19 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyltriazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 164663131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).