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

C17H14Cl2FN3OS — CID 42802018

IUPAC4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2FN3OS/c1-24-9-16-21-22-17(25-10-11-2-4-12(20)5-3-11)23(16)13-6-7-14(18)15(19)8-13/h2-8H,9-10H2,1H3
InChIKeyIGUIEASPFFHWGH-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.15
Rot. Bonds6

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

4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole (PubChem CID 42802018) has the molecular formula C17H14Cl2FN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
PubChem CID42802018
Molecular FormulaC17H14Cl2FN3OS
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2FN3OS/c1-24-9-16-21-22-17(25-10-11-2-4-12(20)5-3-11)23(16)13-6-7-14(18)15(19)8-13/h2-8H,9-10H2,1H3
InChIKeyIGUIEASPFFHWGH-UHFFFAOYSA-N
XLogP5.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42802020
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
3-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dichlorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 42802021
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968033
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
4-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 91634331
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole (CID 42802018) is 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole is COCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole?
The InChIKey is IGUIEASPFFHWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3OS/c1-24-9-16-21-22-17(25-10-11-2-4-12(20)5-3-11)23(16)13-6-7-14(18)15(19)8-13/h2-8H,9-10H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole?
4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole has a molecular weight of 398.29 g/mol, XLogP of 5.15, 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-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 42802018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).