prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate

C12H16N4O3 — CID 107530798

IUPACprop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC2CCC(=O)N2)c1C
InChIInChI=1S/C12H16N4O3/c1-3-6-19-12(18)11-8(2)16(15-14-11)7-9-4-5-10(17)13-9/h3,9H,1,4-7H2,2H3,(H,13,17)
InChIKeySWHVIXILUUYURU-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.21
Rot. Bonds5

About prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate

prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate (PubChem CID 107530798) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
PubChem CID107530798
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Nameprop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC2CCC(=O)N2)c1C
InChIInChI=1S/C12H16N4O3/c1-3-6-19-12(18)11-8(2)16(15-14-11)7-9-4-5-10(17)13-9/h3,9H,1,4-7H2,2H3,(H,13,17)
InChIKeySWHVIXILUUYURU-UHFFFAOYSA-N
XLogP0.21
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 1-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 107530787
prop-2-enyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114441
prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114472
5-(2-methoxyethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylic acid
CID 107530783
prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114398
prop-2-enyl 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114385
prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 106992969
prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114265
prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
CID 103114328
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103114174

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate (CID 107530798) is prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate is C=CCOC(=O)c1nnn(CC2CCC(=O)N2)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is SWHVIXILUUYURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-3-6-19-12(18)11-8(2)16(15-14-11)7-9-4-5-10(17)13-9/h3,9H,1,4-7H2,2H3,(H,13,17).
What are the key properties of prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 107530798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).