2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C15H14N4OS — CID 661041

IUPAC2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1ccccc1-c1nc(SCc2ccccn2)n[nH]1
InChIInChI=1S/C15H14N4OS/c1-20-13-8-3-2-7-12(13)14-17-15(19-18-14)21-10-11-6-4-5-9-16-11/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyRQCAAYDCORTSQH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.17
Rot. Bonds5

About 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 661041) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID661041
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1ccccc1-c1nc(SCc2ccccn2)n[nH]1
InChIInChI=1S/C15H14N4OS/c1-20-13-8-3-2-7-12(13)14-17-15(19-18-14)21-10-11-6-4-5-9-16-11/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyRQCAAYDCORTSQH-UHFFFAOYSA-N
XLogP3.17
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
N-(4-methoxyphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9861602
N-(4-methoxyphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757346
6-(3-Methoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662681
N-(2-Methoxy-phenyl)-2-(5-pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 866190
3-[(3-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 936130
N-(2-Methoxy-phenyl)-2-(5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3161718
N-(4-Methoxy-phenyl)-2-(5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3161723
6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662679
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
6-(2,5-dimethoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663502

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 661041) is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is COc1ccccc1-c1nc(SCc2ccccn2)n[nH]1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is RQCAAYDCORTSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-20-13-8-3-2-7-12(13)14-17-15(19-18-14)21-10-11-6-4-5-9-16-11/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 298.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 661041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).