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

C18H18FN3O2S2 — CID 23407075

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCc3ccccc3F)n2C)cc1
InChIInChI=1S/C18H18FN3O2S2/c1-13-7-9-15(10-8-13)26(23,24)12-17-20-21-18(22(17)2)25-11-14-5-3-4-6-16(14)19/h3-10H,11-12H2,1-2H3
InChIKeyHWUZAVGOMRFRHF-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.53
Rot. Bonds6

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

3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (PubChem CID 23407075) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
PubChem CID23407075
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCc3ccccc3F)n2C)cc1
InChIInChI=1S/C18H18FN3O2S2/c1-13-7-9-15(10-8-13)26(23,24)12-17-20-21-18(22(17)2)25-11-14-5-3-4-6-16(14)19/h3-10H,11-12H2,1-2H3
InChIKeyHWUZAVGOMRFRHF-UHFFFAOYSA-N
XLogP3.53
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (CID 23407075) is 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is Cc1ccc(S(=O)(=O)Cc2nnc(SCc3ccccc3F)n2C)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The InChIKey is HWUZAVGOMRFRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c1-13-7-9-15(10-8-13)26(23,24)12-17-20-21-18(22(17)2)25-11-14-5-3-4-6-16(14)19/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole has a molecular weight of 391.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 23407075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).