4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole

C14H16FN3O2S2 — CID 51142856

IUPAC4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCSc1nnc(-c2ccccc2F)n1C1CC1
InChIInChI=1S/C14H16FN3O2S2/c1-22(19,20)9-8-21-14-17-16-13(18(14)10-6-7-10)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3
InChIKeyWKXGRSABECNPIR-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.56
Rot. Bonds6

About 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole

4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole (PubChem CID 51142856) has the molecular formula C14H16FN3O2S2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
PubChem CID51142856
Molecular FormulaC14H16FN3O2S2
Molecular Weight341.43 g/mol
Exact Mass341.07
IUPAC Name4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCSc1nnc(-c2ccccc2F)n1C1CC1
InChIInChI=1S/C14H16FN3O2S2/c1-22(19,20)9-8-21-14-17-16-13(18(14)10-6-7-10)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3
InChIKeyWKXGRSABECNPIR-UHFFFAOYSA-N
XLogP2.56
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 8949859
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560126
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 8949854
4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
CID 112775742
4-cyclopropyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7637025
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide
CID 2119660
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7626127
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole (CID 51142856) is 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole is CS(=O)(=O)CCSc1nnc(-c2ccccc2F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The InChIKey is WKXGRSABECNPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S2/c1-22(19,20)9-8-21-14-17-16-13(18(14)10-6-7-10)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole has a molecular weight of 341.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 51142856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).