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

C17H13Cl3FN3S — CID 19729170

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3FN3S/c1-2-24-16(10-6-7-13(19)14(20)8-10)22-23-17(24)25-9-11-12(18)4-3-5-15(11)21/h3-8H,2,9H2,1H3
InChIKeyGGOJVZKGAHRCCU-UHFFFAOYSA-N
MW416.74 g/mol
LogP6.36
Rot. Bonds5

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole (PubChem CID 19729170) has the molecular formula C17H13Cl3FN3S and a molecular weight of 416.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
PubChem CID19729170
Molecular FormulaC17H13Cl3FN3S
Molecular Weight416.74 g/mol
Exact Mass414.99
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3FN3S/c1-2-24-16(10-6-7-13(19)14(20)8-10)22-23-17(24)25-9-11-12(18)4-3-5-15(11)21/h3-8H,2,9H2,1H3
InChIKeyGGOJVZKGAHRCCU-UHFFFAOYSA-N
XLogP6.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729080
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19732250
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole (CID 19729170) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole is CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is GGOJVZKGAHRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3FN3S/c1-2-24-16(10-6-7-13(19)14(20)8-10)22-23-17(24)25-9-11-12(18)4-3-5-15(11)21/h3-8H,2,9H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 416.74 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 19729170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).