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

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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).