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

C19H20FN3O2S2 — CID 23407331

IUPAC4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C19H20FN3O2S2/c1-3-23-18(13-27(24,25)16-10-8-14(2)9-11-16)21-22-19(23)26-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3
InChIKeyCQICTYFEYVXOKE-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.01
Rot. Bonds7

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

4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (PubChem CID 23407331) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
PubChem CID23407331
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC Name4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C19H20FN3O2S2/c1-3-23-18(13-27(24,25)16-10-8-14(2)9-11-16)21-22-19(23)26-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3
InChIKeyCQICTYFEYVXOKE-UHFFFAOYSA-N
XLogP4.01
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 23406302
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 23407712
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23407478
1-(azepan-1-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23407474
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 23407383
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23407365
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (CID 23407331) is 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccccc1F.
What is the InChIKey of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The InChIKey is CQICTYFEYVXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-3-23-18(13-27(24,25)16-10-8-14(2)9-11-16)21-22-19(23)26-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole has a molecular weight of 405.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 23407331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).