3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole

C23H19ClFN3OS — CID 42799445

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H19ClFN3OS/c1-15-5-3-6-17(13-15)28-22(16-9-11-18(29-2)12-10-16)26-27-23(28)30-14-19-20(24)7-4-8-21(19)25/h3-13H,14H2,1-2H3
InChIKeyWLLMJUIRIOQCFZ-UHFFFAOYSA-N
MW439.94 g/mol
LogP6.34
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 42799445) has the molecular formula C23H19ClFN3OS and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID42799445
Molecular FormulaC23H19ClFN3OS
Molecular Weight439.94 g/mol
Exact Mass439.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H19ClFN3OS/c1-15-5-3-6-17(13-15)28-22(16-9-11-18(29-2)12-10-16)26-27-23(28)30-14-19-20(24)7-4-8-21(19)25/h3-13H,14H2,1-2H3
InChIKeyWLLMJUIRIOQCFZ-UHFFFAOYSA-N
XLogP6.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799441
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 3268580
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole (CID 42799445) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is WLLMJUIRIOQCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3OS/c1-15-5-3-6-17(13-15)28-22(16-9-11-18(29-2)12-10-16)26-27-23(28)30-14-19-20(24)7-4-8-21(19)25/h3-13H,14H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 439.94 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).