methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate

C12H21N3O5S — CID 106729295

IUPACmethyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
SMILESCCCS(=O)(=O)CCn1nnc(C(=O)OC)c1CCOC
InChIInChI=1S/C12H21N3O5S/c1-4-8-21(17,18)9-6-15-10(5-7-19-2)11(13-14-15)12(16)20-3/h4-9H2,1-3H3
InChIKeyNTBDAJRCQJQACN-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.08
Rot. Bonds9

About methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate

methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate (PubChem CID 106729295) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
PubChem CID106729295
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Namemethyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
SMILESCCCS(=O)(=O)CCn1nnc(C(=O)OC)c1CCOC
InChIInChI=1S/C12H21N3O5S/c1-4-8-21(17,18)9-6-15-10(5-7-19-2)11(13-14-15)12(16)20-3/h4-9H2,1-3H3
InChIKeyNTBDAJRCQJQACN-UHFFFAOYSA-N
XLogP0.08
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646195
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643796
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646292
methyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646255
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate (CID 106729295) is methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate is CCCS(=O)(=O)CCn1nnc(C(=O)OC)c1CCOC.
What is the InChIKey of methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate?
The InChIKey is NTBDAJRCQJQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-4-8-21(17,18)9-6-15-10(5-7-19-2)11(13-14-15)12(16)20-3/h4-9H2,1-3H3.
What are the key properties of methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate?
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 0.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate is sourced from PubChem (CID 106729295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).