methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate

C12H16N4O3 — CID 112752300

IUPACmethyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate
SMILESCCC(CC)(C(=O)Cn1cnc(C#N)n1)C(=O)OC
InChIInChI=1S/C12H16N4O3/c1-4-12(5-2,11(18)19-3)9(17)7-16-8-14-10(6-13)15-16/h8H,4-5,7H2,1-3H3
InChIKeyXDZXPQFAZVYPIB-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.70
Rot. Bonds6

About methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate

methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate (PubChem CID 112752300) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate
PubChem CID112752300
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Namemethyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate
SMILESCCC(CC)(C(=O)Cn1cnc(C#N)n1)C(=O)OC
InChIInChI=1S/C12H16N4O3/c1-4-12(5-2,11(18)19-3)9(17)7-16-8-14-10(6-13)15-16/h8H,4-5,7H2,1-3H3
InChIKeyXDZXPQFAZVYPIB-UHFFFAOYSA-N
XLogP0.70
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate?
The IUPAC name of methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate (CID 112752300) is methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate is CCC(CC)(C(=O)Cn1cnc(C#N)n1)C(=O)OC.
What is the InChIKey of methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate?
The InChIKey is XDZXPQFAZVYPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-4-12(5-2,11(18)19-3)9(17)7-16-8-14-10(6-13)15-16/h8H,4-5,7H2,1-3H3.
What are the key properties of methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate?
methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate has a molecular weight of 264.28 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate is sourced from PubChem (CID 112752300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).