4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C17H18N4OS — CID 2415195

IUPAC4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1OCCSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C17H18N4OS/c1-13-5-3-4-6-15(13)22-11-12-23-17-20-19-16(21(17)2)14-7-9-18-10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyRWKVJMNBJYBXEF-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.36
Rot. Bonds6

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

4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 2415195) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID2415195
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1OCCSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C17H18N4OS/c1-13-5-3-4-6-15(13)22-11-12-23-17-20-19-16(21(17)2)14-7-9-18-10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyRWKVJMNBJYBXEF-UHFFFAOYSA-N
XLogP3.36
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 2415195) is 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccccc1OCCSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RWKVJMNBJYBXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-13-5-3-4-6-15(13)22-11-12-23-17-20-19-16(21(17)2)14-7-9-18-10-8-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 326.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2415195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).