2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone

C21H18F3N3O2S — CID 16507024

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C21H18F3N3O2S/c1-12-6-9-18(29-20(23)24)15(10-12)17(28)11-30-21-26-25-19(27(21)13-7-8-13)14-4-2-3-5-16(14)22/h2-6,9-10,13,20H,7-8,11H2,1H3
InChIKeyGQSLBJMBRCXPPG-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.30
Rot. Bonds8

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone (PubChem CID 16507024) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
PubChem CID16507024
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C21H18F3N3O2S/c1-12-6-9-18(29-20(23)24)15(10-12)17(28)11-30-21-26-25-19(27(21)13-7-8-13)14-4-2-3-5-16(14)22/h2-6,9-10,13,20H,7-8,11H2,1H3
InChIKeyGQSLBJMBRCXPPG-UHFFFAOYSA-N
XLogP5.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone (CID 16507024) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone is Cc1ccc(OC(F)F)c(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
The InChIKey is GQSLBJMBRCXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-12-6-9-18(29-20(23)24)15(10-12)17(28)11-30-21-26-25-19(27(21)13-7-8-13)14-4-2-3-5-16(14)22/h2-6,9-10,13,20H,7-8,11H2,1H3.
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone has a molecular weight of 433.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone is sourced from PubChem (CID 16507024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).