5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole

C18H15F2N3O2S2 — CID 133425867

IUPAC5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole
SMILESO=S(=O)(c1ccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1)C(F)F
InChIInChI=1S/C18H15F2N3O2S2/c19-17(20)27(24,25)15-10-8-14(9-11-15)26-18-21-16(12-6-7-12)23(22-18)13-4-2-1-3-5-13/h1-5,8-12,17H,6-7H2
InChIKeyZILCAZRAMDNBKT-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.29
Rot. Bonds6

About 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole

5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole (PubChem CID 133425867) has the molecular formula C18H15F2N3O2S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole
PubChem CID133425867
Molecular FormulaC18H15F2N3O2S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole
SMILESO=S(=O)(c1ccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1)C(F)F
InChIInChI=1S/C18H15F2N3O2S2/c19-17(20)27(24,25)15-10-8-14(9-11-15)26-18-21-16(12-6-7-12)23(22-18)13-4-2-1-3-5-13/h1-5,8-12,17H,6-7H2
InChIKeyZILCAZRAMDNBKT-UHFFFAOYSA-N
XLogP4.29
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole (CID 133425867) is 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole is O=S(=O)(c1ccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1)C(F)F.
What is the InChIKey of 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole?
The InChIKey is ZILCAZRAMDNBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2S2/c19-17(20)27(24,25)15-10-8-14(9-11-15)26-18-21-16(12-6-7-12)23(22-18)13-4-2-1-3-5-13/h1-5,8-12,17H,6-7H2.
What are the key properties of 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole?
5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole has a molecular weight of 407.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 133425867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).