4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C17H17ClN4OS — CID 78761427

IUPAC4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCOCCSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4OS/c1-2-23-11-12-24-17-21-20-16(13-7-9-19-10-8-13)22(17)15-5-3-14(18)4-6-15/h3-10H,2,11-12H2,1H3
InChIKeyJXSGXGMDGPDCJD-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.11
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 78761427) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID78761427
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCOCCSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4OS/c1-2-23-11-12-24-17-21-20-16(13-7-9-19-10-8-13)22(17)15-5-3-14(18)4-6-15/h3-10H,2,11-12H2,1H3
InChIKeyJXSGXGMDGPDCJD-UHFFFAOYSA-N
XLogP4.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.11
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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Related Compounds

4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 86776911
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112780241
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 126102353
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2443039
4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 112783975
4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571636
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 112780132
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 78761427) is 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is CCOCCSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JXSGXGMDGPDCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-2-23-11-12-24-17-21-20-16(13-7-9-19-10-8-13)22(17)15-5-3-14(18)4-6-15/h3-10H,2,11-12H2,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 360.87 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 78761427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).