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

C17H13Cl3FN3OS — CID 19633814

IUPAC3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(F)cc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3FN3OS/c1-24-16(8-25-15-5-3-11(21)7-14(15)20)22-23-17(24)26-9-10-2-4-12(18)13(19)6-10/h2-7H,8-9H2,1H3
InChIKeyJWASFPNUDPZAQA-UHFFFAOYSA-N
MW432.74 g/mol
LogP5.79
Rot. Bonds6

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

3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 19633814) has the molecular formula C17H13Cl3FN3OS and a molecular weight of 432.74 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID19633814
Molecular FormulaC17H13Cl3FN3OS
Molecular Weight432.74 g/mol
Exact Mass430.98
IUPAC Name3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(F)cc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3FN3OS/c1-24-16(8-25-15-5-3-11(21)7-14(15)20)22-23-17(24)26-9-10-2-4-12(18)13(19)6-10/h2-7H,8-9H2,1H3
InChIKeyJWASFPNUDPZAQA-UHFFFAOYSA-N
XLogP5.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 17304643
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19633892
3-[(4-bromophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21166541
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17305424
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 19633866
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 21165868
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19633865
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21164557
3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17304792
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 19633814) is 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(COc2ccc(F)cc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is JWASFPNUDPZAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3FN3OS/c1-24-16(8-25-15-5-3-11(21)7-14(15)20)22-23-17(24)26-9-10-2-4-12(18)13(19)6-10/h2-7H,8-9H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 432.74 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19633814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).