prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate

C12H17N5O4 — CID 103114050

IUPACprop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CCC(=O)NC(=O)NC)c1C
InChIInChI=1S/C12H17N5O4/c1-4-7-21-11(19)10-8(2)17(16-15-10)6-5-9(18)14-12(20)13-3/h4H,1,5-7H2,2-3H3,(H2,13,14,18,20)
InChIKeyDJKVYCOADOMKLL-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.22
Rot. Bonds6

About prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate

prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate (PubChem CID 103114050) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
PubChem CID103114050
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Nameprop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CCC(=O)NC(=O)NC)c1C
InChIInChI=1S/C12H17N5O4/c1-4-7-21-11(19)10-8(2)17(16-15-10)6-5-9(18)14-12(20)13-3/h4H,1,5-7H2,2-3H3,(H2,13,14,18,20)
InChIKeyDJKVYCOADOMKLL-UHFFFAOYSA-N
XLogP-0.22
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103104813
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
prop-2-enyl 1-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
methyl 5-ethyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103105645
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103114174
prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate
CID 103114064
prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114472
prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate
CID 103114427
prop-2-enyl 5-methyl-1-(2-phenoxyethyl)triazole-4-carboxylate
CID 103114410
prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
CID 103114294
prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103114298
prop-2-enyl 5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole-4-carboxylate
CID 103114346

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate (CID 103114050) is prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate is C=CCOC(=O)c1nnn(CCC(=O)NC(=O)NC)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
The InChIKey is DJKVYCOADOMKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-4-7-21-11(19)10-8(2)17(16-15-10)6-5-9(18)14-12(20)13-3/h4H,1,5-7H2,2-3H3,(H2,13,14,18,20).
What are the key properties of prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate is sourced from PubChem (CID 103114050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).