ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate

C13H22N4O3 — CID 103104840

IUPACethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
SMILESCCCCNC(=O)C(C)n1nnc(C(=O)OCC)c1C
InChIInChI=1S/C13H22N4O3/c1-5-7-8-14-12(18)10(4)17-9(3)11(15-16-17)13(19)20-6-2/h10H,5-8H2,1-4H3,(H,14,18)
InChIKeyIBCRFPAQFZIROM-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.24
Rot. Bonds7

About ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate

ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate (PubChem CID 103104840) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
PubChem CID103104840
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
SMILESCCCCNC(=O)C(C)n1nnc(C(=O)OCC)c1C
InChIInChI=1S/C13H22N4O3/c1-5-7-8-14-12(18)10(4)17-9(3)11(15-16-17)13(19)20-6-2/h10H,5-8H2,1-4H3,(H,14,18)
InChIKeyIBCRFPAQFZIROM-UHFFFAOYSA-N
XLogP1.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166
ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103104945
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
CID 79317458
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
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053896
1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054362
5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103118965
ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109457
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate
CID 107345053
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate (CID 103104840) is ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate is CCCCNC(=O)C(C)n1nnc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The InChIKey is IBCRFPAQFZIROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-7-8-14-12(18)10(4)17-9(3)11(15-16-17)13(19)20-6-2/h10H,5-8H2,1-4H3,(H,14,18).
What are the key properties of ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103104840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).