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

C23H19Cl2N3O2S — CID 4579115

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCCOc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-29-21-5-3-2-4-20(21)22-26-27-23(28(22)18-10-6-16(24)7-11-18)31-15-14-30-19-12-8-17(25)9-13-19/h2-13H,14-15H2,1H3
InChIKeyXMSUSEFUEPNMGD-UHFFFAOYSA-N
MW472.40 g/mol
LogP6.42
Rot. Bonds8

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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole (PubChem CID 4579115) has the molecular formula C23H19Cl2N3O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
PubChem CID4579115
Molecular FormulaC23H19Cl2N3O2S
Molecular Weight472.40 g/mol
Exact Mass471.06
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCCOc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-29-21-5-3-2-4-20(21)22-26-27-23(28(22)18-10-6-16(24)7-11-18)31-15-14-30-19-12-8-17(25)9-13-19/h2-13H,14-15H2,1H3
InChIKeyXMSUSEFUEPNMGD-UHFFFAOYSA-N
XLogP6.42
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 56.42
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
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
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
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4690773
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31103012
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
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-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole (CID 4579115) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole is COc1ccccc1-c1nnc(SCCOc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole?
The InChIKey is XMSUSEFUEPNMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S/c1-29-21-5-3-2-4-20(21)22-26-27-23(28(22)18-10-6-16(24)7-11-18)31-15-14-30-19-12-8-17(25)9-13-19/h2-13H,14-15H2,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole has a molecular weight of 472.40 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 4579115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).