5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole

C19H17F2N3OS — CID 60559001

IUPAC5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESFC(F)Oc1ccc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H17F2N3OS/c20-18(21)25-16-10-6-13(7-11-16)12-26-19-22-17(14-8-9-14)24(23-19)15-4-2-1-3-5-15/h1-7,10-11,14,18H,8-9,12H2
InChIKeyWBUCFUVWIUSETA-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.04
Rot. Bonds7

About 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole

5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole (PubChem CID 60559001) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole
PubChem CID60559001
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESFC(F)Oc1ccc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H17F2N3OS/c20-18(21)25-16-10-6-13(7-11-16)12-26-19-22-17(14-8-9-14)24(23-19)15-4-2-1-3-5-15/h1-7,10-11,14,18H,8-9,12H2
InChIKeyWBUCFUVWIUSETA-UHFFFAOYSA-N
XLogP5.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole (CID 60559001) is 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole is FC(F)Oc1ccc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole?
The InChIKey is WBUCFUVWIUSETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c20-18(21)25-16-10-6-13(7-11-16)12-26-19-22-17(14-8-9-14)24(23-19)15-4-2-1-3-5-15/h1-7,10-11,14,18H,8-9,12H2.
What are the key properties of 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole?
5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole has a molecular weight of 373.43 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 60559001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).