methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate

C12H19N5O4 — CID 103107669

IUPACmethyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NC(=O)NCCC(C)C)nn1
InChIInChI=1S/C12H19N5O4/c1-8(2)4-5-13-12(20)14-10(18)7-17-6-9(15-16-17)11(19)21-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,18,20)
InChIKeyMDNCERIAECQXFI-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.06
Rot. Bonds6

About methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103107669) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103107669
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Namemethyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NC(=O)NCCC(C)C)nn1
InChIInChI=1S/C12H19N5O4/c1-8(2)4-5-13-12(20)14-10(18)7-17-6-9(15-16-17)11(19)21-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,18,20)
InChIKeyMDNCERIAECQXFI-UHFFFAOYSA-N
XLogP-0.06
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103698319
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 81444411
2-(4-formyltriazol-1-yl)-N-(3-methylbutylcarbamoyl)acetamide
CID 66213760
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 62401323
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 113247997
methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103720880
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 81444598
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutyl)acetamide
CID 80744115
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103107669) is methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)NC(=O)NCCC(C)C)nn1.
What is the InChIKey of methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is MDNCERIAECQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-8(2)4-5-13-12(20)14-10(18)7-17-6-9(15-16-17)11(19)21-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,18,20).
What are the key properties of methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 297.31 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103107669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).