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

C18H17ClFN3O2S2 — CID 23406302

IUPAC3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccccc2)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFN3O2S2/c1-2-23-17(12-27(24,25)13-7-4-3-5-8-13)21-22-18(23)26-11-14-15(19)9-6-10-16(14)20/h3-10H,2,11-12H2,1H3
InChIKeyZSTNBPDQNPNLOX-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.36
Rot. Bonds7

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

3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 23406302) has the molecular formula C18H17ClFN3O2S2 and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID23406302
Molecular FormulaC18H17ClFN3O2S2
Molecular Weight425.94 g/mol
Exact Mass425.04
IUPAC Name3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccccc2)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFN3O2S2/c1-2-23-17(12-27(24,25)13-7-4-3-5-8-13)21-22-18(23)26-11-14-15(19)9-6-10-16(14)20/h3-10H,2,11-12H2,1H3
InChIKeyZSTNBPDQNPNLOX-UHFFFAOYSA-N
XLogP4.36
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 23407331
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenyl)methylsulfinylmethyl]-4-ethyl-1,2,4-triazole
CID 1483495
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole
CID 40844365
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 143507495
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
CID 71694918
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 23406302) is 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is ZSTNBPDQNPNLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S2/c1-2-23-17(12-27(24,25)13-7-4-3-5-8-13)21-22-18(23)26-11-14-15(19)9-6-10-16(14)20/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 425.94 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 23406302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).