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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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).