3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C17H13Cl2F2N3OS — CID 21164557

IUPAC3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(F)c(Cl)c2)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C17H13Cl2F2N3OS/c1-24-16(8-25-12-4-5-15(21)14(19)7-12)22-23-17(24)26-9-10-2-3-11(20)6-13(10)18/h2-7H,8-9H2,1H3
InChIKeyDUKZXFBUOOWMKD-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.27
Rot. Bonds6

About 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 21164557) has the molecular formula C17H13Cl2F2N3OS and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID21164557
Molecular FormulaC17H13Cl2F2N3OS
Molecular Weight416.28 g/mol
Exact Mass415.01
IUPAC Name3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(F)c(Cl)c2)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C17H13Cl2F2N3OS/c1-24-16(8-25-12-4-5-15(21)14(19)7-12)22-23-17(24)26-9-10-2-3-11(20)6-13(10)18/h2-7H,8-9H2,1H3
InChIKeyDUKZXFBUOOWMKD-UHFFFAOYSA-N
XLogP5.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-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-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17304792
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 21165868
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21164778
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 21164606
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 21164557) is 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(COc2ccc(F)c(Cl)c2)nnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is DUKZXFBUOOWMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2N3OS/c1-24-16(8-25-12-4-5-15(21)14(19)7-12)22-23-17(24)26-9-10-2-3-11(20)6-13(10)18/h2-7H,8-9H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 416.28 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 21164557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).