methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate

C13H11N5O4S2 — CID 132567659

IUPACmethyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1-c1cnn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C13H11N5O4S2/c1-8-3-5-9(6-4-8)24(20,21)18-14-7-10(16-18)12-11(13(19)22-2)15-17-23-12/h3-7H,1-2H3
InChIKeyXLBULSXHCAFDJY-UHFFFAOYSA-N
MW365.40 g/mol
LogP1.13
Rot. Bonds4

About methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate

methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate (PubChem CID 132567659) has the molecular formula C13H11N5O4S2 and a molecular weight of 365.40 g/mol. Its IUPAC name is methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate
PubChem CID132567659
Molecular FormulaC13H11N5O4S2
Molecular Weight365.40 g/mol
Exact Mass365.03
IUPAC Namemethyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1-c1cnn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C13H11N5O4S2/c1-8-3-5-9(6-4-8)24(20,21)18-14-7-10(16-18)12-11(13(19)22-2)15-17-23-12/h3-7H,1-2H3
InChIKeyXLBULSXHCAFDJY-UHFFFAOYSA-N
XLogP1.13
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 5-pyridin-4-ylthiadiazole-4-carboxylate
CID 154673837
methyl 2-(4-methylphenyl)sulfonylpyrazole-3-carboxylate
CID 15932793
methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 57362515
ethyl 5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671079
methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate
CID 23537687
CID 140732916
CID 140732916
methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate
CID 19780306
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747
methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate
CID 134087447
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate?
The IUPAC name of methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate (CID 132567659) is methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate is COC(=O)c1nnsc1-c1cnn(S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate?
The InChIKey is XLBULSXHCAFDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4S2/c1-8-3-5-9(6-4-8)24(20,21)18-14-7-10(16-18)12-11(13(19)22-2)15-17-23-12/h3-7H,1-2H3.
What are the key properties of methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate?
methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]thiadiazole-4-carboxylate is sourced from PubChem (CID 132567659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).