3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

C17H18N4OS — CID 71888166

IUPAC3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cccc(C)c1OCCSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C17H18N4OS/c1-12-5-3-6-13(2)15(12)22-9-10-23-17-19-16(20-21-17)14-7-4-8-18-11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyJEQPZOVPTMLMEY-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.65
Rot. Bonds6

About 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 71888166) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID71888166
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cccc(C)c1OCCSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C17H18N4OS/c1-12-5-3-6-13(2)15(12)22-9-10-23-17-19-16(20-21-17)14-7-4-8-18-11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyJEQPZOVPTMLMEY-UHFFFAOYSA-N
XLogP3.65
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 47135360
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533
2-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635
5-(5-chloro-2-methoxyphenyl)-3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 112786227
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]pyridine
CID 47105922
2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166224516

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 71888166) is 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is Cc1cccc(C)c1OCCSc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is JEQPZOVPTMLMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-5-3-6-13(2)15(12)22-9-10-23-17-19-16(20-21-17)14-7-4-8-18-11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 326.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 71888166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).