4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

C18H17Cl2N3OS — CID 42802020

IUPAC4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOCc1nnc(SCc2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3OS/c1-12-3-5-13(6-4-12)11-25-18-22-21-17(10-24-2)23(18)14-7-8-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3
InChIKeyGBSYJVFHCVCSHM-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.32
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 42802020) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID42802020
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOCc1nnc(SCc2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3OS/c1-12-3-5-13(6-4-12)11-25-18-22-21-17(10-24-2)23(18)14-7-8-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3
InChIKeyGBSYJVFHCVCSHM-UHFFFAOYSA-N
XLogP5.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
CID 42802018
3-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dichlorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 42802021
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4663466
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 42802020) is 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is COCc1nnc(SCc2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is GBSYJVFHCVCSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-12-3-5-13(6-4-12)11-25-18-22-21-17(10-24-2)23(18)14-7-8-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 394.33 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 42802020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).