3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid

C15H12N4O3S2 — CID 23092577

IUPAC3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)O)cc1
InChIInChI=1S/C15H12N4O3S2/c1-22-9-2-4-10(5-3-9)23-11-6-7-12(18-13(11)14(20)21)24-15-16-8-17-19-15/h2-8H,1H3,(H,20,21)(H,16,17,19)
InChIKeyOYMOATLERTZNQJ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.21
Rot. Bonds6

About 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid

3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 23092577) has the molecular formula C15H12N4O3S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
PubChem CID23092577
Molecular FormulaC15H12N4O3S2
Molecular Weight360.42 g/mol
Exact Mass360.04
IUPAC Name3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)O)cc1
InChIInChI=1S/C15H12N4O3S2/c1-22-9-2-4-10(5-3-9)23-11-6-7-12(18-13(11)14(20)21)24-15-16-8-17-19-15/h2-8H,1H3,(H,20,21)(H,16,17,19)
InChIKeyOYMOATLERTZNQJ-UHFFFAOYSA-N
XLogP3.21
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid (CID 23092577) is 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid is COc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is OYMOATLERTZNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S2/c1-22-9-2-4-10(5-3-9)23-11-6-7-12(18-13(11)14(20)21)24-15-16-8-17-19-15/h2-8H,1H3,(H,20,21)(H,16,17,19).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid?
3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 360.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 23092577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).