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

C21H17ClN4OS — CID 7855327

IUPAC4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H17ClN4OS/c22-17-6-8-18(9-7-17)26-20(16-10-12-23-13-11-16)24-25-21(26)28-15-14-27-19-4-2-1-3-5-19/h1-13H,14-15H2
InChIKeyQPZXGKJJDQDPTI-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.15
Rot. Bonds7

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

4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 7855327) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID7855327
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H17ClN4OS/c22-17-6-8-18(9-7-17)26-20(16-10-12-23-13-11-16)24-25-21(26)28-15-14-27-19-4-2-1-3-5-19/h1-13H,14-15H2
InChIKeyQPZXGKJJDQDPTI-UHFFFAOYSA-N
XLogP5.15
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.15
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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095
4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78761427
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 86776911
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 112783975

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 7855327) is 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is Clc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is QPZXGKJJDQDPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c22-17-6-8-18(9-7-17)26-20(16-10-12-23-13-11-16)24-25-21(26)28-15-14-27-19-4-2-1-3-5-19/h1-13H,14-15H2.
What are the key properties of 4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 408.91 g/mol, XLogP of 5.15, 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-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 7855327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).