4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine

C16H16N4OS — CID 50959715

IUPAC4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine
SMILESCOc1ccccc1-n1nc(C)nc1CSc1ccncc1
InChIInChI=1S/C16H16N4OS/c1-12-18-16(11-22-13-7-9-17-10-8-13)20(19-12)14-5-3-4-6-15(14)21-2/h3-10H,11H2,1-2H3
InChIKeyWIOOWWVNFDXULW-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.27
Rot. Bonds5

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

4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine (PubChem CID 50959715) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine.

Molecular Properties

Compound Name4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine
PubChem CID50959715
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine
SMILESCOc1ccccc1-n1nc(C)nc1CSc1ccncc1
InChIInChI=1S/C16H16N4OS/c1-12-18-16(11-22-13-7-9-17-10-8-13)20(19-12)14-5-3-4-6-15(14)21-2/h3-10H,11H2,1-2H3
InChIKeyWIOOWWVNFDXULW-UHFFFAOYSA-N
XLogP3.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine?
The IUPAC name of 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine (CID 50959715) is 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine.
What is the SMILES notation for 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine?
The canonical SMILES for 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine is COc1ccccc1-n1nc(C)nc1CSc1ccncc1.
What is the InChIKey of 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine?
The InChIKey is WIOOWWVNFDXULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12-18-16(11-22-13-7-9-17-10-8-13)20(19-12)14-5-3-4-6-15(14)21-2/h3-10H,11H2,1-2H3.
What are the key properties of 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine?
4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine has a molecular weight of 312.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methylsulfanyl]pyridine is sourced from PubChem (CID 50959715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).