ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate

C13H19N5O3 — CID 103105148

IUPACethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nc(CC(C)C)no2)c1C
InChIInChI=1S/C13H19N5O3/c1-5-20-13(19)12-9(4)18(17-15-12)7-11-14-10(16-21-11)6-8(2)3/h8H,5-7H2,1-4H3
InChIKeyGVZZRBWTRZUFQZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.39
Rot. Bonds6

About ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate

ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate (PubChem CID 103105148) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate
PubChem CID103105148
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Nameethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nc(CC(C)C)no2)c1C
InChIInChI=1S/C13H19N5O3/c1-5-20-13(19)12-9(4)18(17-15-12)7-11-14-10(16-21-11)6-8(2)3/h8H,5-7H2,1-4H3
InChIKeyGVZZRBWTRZUFQZ-UHFFFAOYSA-N
XLogP1.39
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid
CID 62056331
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105189
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
prop-2-enyl 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114385
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 75420297
5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
CID 102643203
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
methyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643780
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]propanoic acid
CID 116684293
prop-2-enyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114441
ethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79317940

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate (CID 103105148) is ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2nc(CC(C)C)no2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate?
The InChIKey is GVZZRBWTRZUFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-5-20-13(19)12-9(4)18(17-15-12)7-11-14-10(16-21-11)6-8(2)3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate?
ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 103105148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).