ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate

C12H20N4O4S2 — CID 87831422

IUPACethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C[C@@H]2C[C@@H](S)CN2S(C)(=O)=O)c1C
InChIInChI=1S/C12H20N4O4S2/c1-4-20-12(17)11-8(2)15(14-13-11)6-9-5-10(21)7-16(9)22(3,18)19/h9-10,21H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyGHAMYZPRGWBSOG-VHSXEESVSA-N
MW348.45 g/mol
LogP0.10
Rot. Bonds5

About ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate

ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 87831422) has the molecular formula C12H20N4O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate
PubChem CID87831422
Molecular FormulaC12H20N4O4S2
Molecular Weight348.45 g/mol
Exact Mass348.09
IUPAC Nameethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C[C@@H]2C[C@@H](S)CN2S(C)(=O)=O)c1C
InChIInChI=1S/C12H20N4O4S2/c1-4-20-12(17)11-8(2)15(14-13-11)6-9-5-10(21)7-16(9)22(3,18)19/h9-10,21H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyGHAMYZPRGWBSOG-VHSXEESVSA-N
XLogP0.10
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

(1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanol
CID 22671595
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
prop-2-enyl 1-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
ethyl 5-methyl-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]triazole-4-carboxylate
CID 103105117
ethyl 1-[(1-hydroxycyclopentyl)methyl]-5-methyltriazole-4-carboxylate
CID 103104950
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 103106268

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate (CID 87831422) is ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(C[C@@H]2C[C@@H](S)CN2S(C)(=O)=O)c1C.
What is the InChIKey of ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is GHAMYZPRGWBSOG-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N4O4S2/c1-4-20-12(17)11-8(2)15(14-13-11)6-9-5-10(21)7-16(9)22(3,18)19/h9-10,21H,4-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate?
ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 87831422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).