3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole

C23H19Cl2N3OS — CID 126108109

IUPAC3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2N3OS/c1-16-6-12-19(13-7-16)28-22(17-8-10-18(24)11-9-17)26-27-23(28)30-15-14-29-21-5-3-2-4-20(21)25/h2-13H,14-15H2,1H3
InChIKeyXVSATZYGSPJZFH-UHFFFAOYSA-N
MW456.40 g/mol
LogP6.72
Rot. Bonds7

About 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole

3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 126108109) has the molecular formula C23H19Cl2N3OS and a molecular weight of 456.40 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID126108109
Molecular FormulaC23H19Cl2N3OS
Molecular Weight456.40 g/mol
Exact Mass455.06
IUPAC Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2N3OS/c1-16-6-12-19(13-7-16)28-22(17-8-10-18(24)11-9-17)26-27-23(28)30-15-14-29-21-5-3-2-4-20(21)25/h2-13H,14-15H2,1H3
InChIKeyXVSATZYGSPJZFH-UHFFFAOYSA-N
XLogP6.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 56.72
H-Bond Donors ≤ 50
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-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 5000718
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126108953
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23408015
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole (CID 126108109) is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is XVSATZYGSPJZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3OS/c1-16-6-12-19(13-7-16)28-22(17-8-10-18(24)11-9-17)26-27-23(28)30-15-14-29-21-5-3-2-4-20(21)25/h2-13H,14-15H2,1H3.
What are the key properties of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 456.40 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 126108109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).