ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate

C11H17N5O4 — CID 103104813

IUPACethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(=O)NC(=O)NC)c1C
InChIInChI=1S/C11H17N5O4/c1-4-20-10(18)9-7(2)16(15-14-9)6-5-8(17)13-11(19)12-3/h4-6H2,1-3H3,(H2,12,13,17,19)
InChIKeyUBERYAVJONMECM-UHFFFAOYSA-N
MW283.29 g/mol
LogP-0.39
Rot. Bonds5

About ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate

ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate (PubChem CID 103104813) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
PubChem CID103104813
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Nameethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(=O)NC(=O)NC)c1C
InChIInChI=1S/C11H17N5O4/c1-4-20-10(18)9-7(2)16(15-14-9)6-5-8(17)13-11(19)12-3/h4-6H2,1-3H3,(H2,12,13,17,19)
InChIKeyUBERYAVJONMECM-UHFFFAOYSA-N
XLogP-0.39
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103114050
methyl 5-ethyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103105645
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
5-(2-methoxyethyl)-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 102645784
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
ethyl 1-[(1-hydroxycyclopentyl)methyl]-5-methyltriazole-4-carboxylate
CID 103104950
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate (CID 103104813) is ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(=O)NC(=O)NC)c1C.
What is the InChIKey of ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
The InChIKey is UBERYAVJONMECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-4-20-10(18)9-7(2)16(15-14-9)6-5-8(17)13-11(19)12-3/h4-6H2,1-3H3,(H2,12,13,17,19).
What are the key properties of ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate has a molecular weight of 283.29 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate is sourced from PubChem (CID 103104813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).