prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate

C13H21N3O5 — CID 106992969

IUPACprop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(O)COCCOC)c1C
InChIInChI=1S/C13H21N3O5/c1-4-5-21-13(18)12-10(2)16(15-14-12)8-11(17)9-20-7-6-19-3/h4,11,17H,1,5-9H2,2-3H3
InChIKeyFSBDGAFKJVECME-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.05
Rot. Bonds10

About prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate

prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate (PubChem CID 106992969) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
PubChem CID106992969
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Nameprop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(O)COCCOC)c1C
InChIInChI=1S/C13H21N3O5/c1-4-5-21-13(18)12-10(2)16(15-14-12)8-11(17)9-20-7-6-19-3/h4,11,17H,1,5-9H2,2-3H3
InChIKeyFSBDGAFKJVECME-UHFFFAOYSA-N
XLogP-0.05
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
prop-2-enyl 1-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103112082
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-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103114298
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103114174
prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
CID 107530798
prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103114503
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate (CID 106992969) is prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(CC(O)COCCOC)c1C.
What is the InChIKey of prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
The InChIKey is FSBDGAFKJVECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-4-5-21-13(18)12-10(2)16(15-14-12)8-11(17)9-20-7-6-19-3/h4,11,17H,1,5-9H2,2-3H3.
What are the key properties of prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate has a molecular weight of 299.33 g/mol, XLogP of -0.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 106992969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).