3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C17H15ClFN3O2S2 — CID 172907330

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(CS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C17H15ClFN3O2S2/c1-22-16(11-26(23,24)15-8-4-13(18)5-9-15)20-21-17(22)25-10-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3
InChIKeyPQIWYQMTHKZFKV-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.87
Rot. Bonds6

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

3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 172907330) has the molecular formula C17H15ClFN3O2S2 and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID172907330
Molecular FormulaC17H15ClFN3O2S2
Molecular Weight411.91 g/mol
Exact Mass411.03
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(CS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C17H15ClFN3O2S2/c1-22-16(11-26(23,24)15-8-4-13(18)5-9-15)20-21-17(22)25-10-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3
InChIKeyPQIWYQMTHKZFKV-UHFFFAOYSA-N
XLogP3.87
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 172907330) is 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(CS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is PQIWYQMTHKZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S2/c1-22-16(11-26(23,24)15-8-4-13(18)5-9-15)20-21-17(22)25-10-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 411.91 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 172907330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).