4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C24H20Cl3N3O3S — CID 151850921

IUPAC4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCc3cccc(Cl)c3Cl)n2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C24H20Cl3N3O3S/c1-31-19-11-15(12-20(32-2)22(19)33-3)23-28-29-24(30(23)17-9-7-16(25)8-10-17)34-13-14-5-4-6-18(26)21(14)27/h4-12H,13H2,1-3H3
InChIKeySIQYPCPCSVFRKR-UHFFFAOYSA-N
MW536.87 g/mol
LogP7.21
Rot. Bonds8

About 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 151850921) has the molecular formula C24H20Cl3N3O3S and a molecular weight of 536.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID151850921
Molecular FormulaC24H20Cl3N3O3S
Molecular Weight536.87 g/mol
Exact Mass535.03
IUPAC Name4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCc3cccc(Cl)c3Cl)n2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C24H20Cl3N3O3S/c1-31-19-11-15(12-20(32-2)22(19)33-3)23-28-29-24(30(23)17-9-7-16(25)8-10-17)34-13-14-5-4-6-18(26)21(14)27/h4-12H,13H2,1-3H3
InChIKeySIQYPCPCSVFRKR-UHFFFAOYSA-N
XLogP7.21
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.87
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole with MolForge

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151543930
4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150520201
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150391662
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301882
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3952252

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 151850921) is 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1cc(-c2nnc(SCc3cccc(Cl)c3Cl)n2-c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is SIQYPCPCSVFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3N3O3S/c1-31-19-11-15(12-20(32-2)22(19)33-3)23-28-29-24(30(23)17-9-7-16(25)8-10-17)34-13-14-5-4-6-18(26)21(14)27/h4-12H,13H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 536.87 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 151850921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).