tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid

C36H36N8O6S4 — CID 159769597

IUPACtert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)O)cc1.COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22N4O3S2.C16H14N4O3S2/c1-20(2,3)27-18(25)17-15(28-14-8-6-13(26-5)7-9-14)10-11-16(22-17)29-19-23-21-12-24(19)4;1-20-9-17-19-16(20)25-13-8-7-12(14(18-13)15(21)22)24-11-5-3-10(23-2)4-6-11/h6-12H,1-5H3;3-9H,1-2H3,(H,21,22)
InChIKeyNFYGOYNXLKEULY-UHFFFAOYSA-N
MW805.00 g/mol
LogP7.70
Rot. Bonds12

About tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid

tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 159769597) has the molecular formula C36H36N8O6S4 and a molecular weight of 805.00 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID159769597
Molecular FormulaC36H36N8O6S4
Molecular Weight805.00 g/mol
Exact Mass804.16
IUPAC Nametert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)O)cc1.COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22N4O3S2.C16H14N4O3S2/c1-20(2,3)27-18(25)17-15(28-14-8-6-13(26-5)7-9-14)10-11-16(22-17)29-19-23-21-12-24(19)4;1-20-9-17-19-16(20)25-13-8-7-12(14(18-13)15(21)22)24-11-5-3-10(23-2)4-6-11/h6-12H,1-5H3;3-9H,1-2H3,(H,21,22)
InChIKeyNFYGOYNXLKEULY-UHFFFAOYSA-N
XLogP7.70
TPSA169.26 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid (CID 159769597) is tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid is COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)O)cc1.COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is NFYGOYNXLKEULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2.C16H14N4O3S2/c1-20(2,3)27-18(25)17-15(28-14-8-6-13(26-5)7-9-14)10-11-16(22-17)29-19-23-21-12-24(19)4;1-20-9-17-19-16(20)25-13-8-7-12(14(18-13)15(21)22)24-11-5-3-10(23-2)4-6-11/h6-12H,1-5H3;3-9H,1-2H3,(H,21,22).
What are the key properties of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?
tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 805.00 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 159769597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).