ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate

C14H24N4O3 — CID 103104945

IUPACethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(=O)NCCC(C)C)c1C
InChIInChI=1S/C14H24N4O3/c1-6-21-14(20)12-10(4)18(17-16-12)11(5)13(19)15-8-7-9(2)3/h9,11H,6-8H2,1-5H3,(H,15,19)
InChIKeyCJNGQPAYDPBBAR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.49
Rot. Bonds7

About ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate

ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate (PubChem CID 103104945) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
PubChem CID103104945
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Nameethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(=O)NCCC(C)C)c1C
InChIInChI=1S/C14H24N4O3/c1-6-21-14(20)12-10(4)18(17-16-12)11(5)13(19)15-8-7-9(2)3/h9,11H,6-8H2,1-5H3,(H,15,19)
InChIKeyCJNGQPAYDPBBAR-UHFFFAOYSA-N
XLogP1.49
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166
prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103114486
2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103113096
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103114298
ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109457
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
CID 79317458
prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
CID 103114328
butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate
CID 82202941
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate (CID 103104945) is ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(C(C)C(=O)NCCC(C)C)c1C.
What is the InChIKey of ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
The InChIKey is CJNGQPAYDPBBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-6-21-14(20)12-10(4)18(17-16-12)11(5)13(19)15-8-7-9(2)3/h9,11H,6-8H2,1-5H3,(H,15,19).
What are the key properties of ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 103104945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).