4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

C18H15F2N5OS — CID 17417107

IUPAC4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C18H15F2N5OS/c19-17(20)24-9-8-21-15(24)12-27-18-23-22-16(14-7-4-10-26-14)25(18)11-13-5-2-1-3-6-13/h1-10,17H,11-12H2
InChIKeyPTBCULLEVJUSFL-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.47
Rot. Bonds7

About 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 17417107) has the molecular formula C18H15F2N5OS and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
PubChem CID17417107
Molecular FormulaC18H15F2N5OS
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C18H15F2N5OS/c19-17(20)24-9-8-21-15(24)12-27-18-23-22-16(14-7-4-10-26-14)25(18)11-13-5-2-1-3-6-13/h1-10,17H,11-12H2
InChIKeyPTBCULLEVJUSFL-UHFFFAOYSA-N
XLogP4.47
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (CID 17417107) is 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is FC(F)n1ccnc1CSc1nnc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is PTBCULLEVJUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5OS/c19-17(20)24-9-8-21-15(24)12-27-18-23-22-16(14-7-4-10-26-14)25(18)11-13-5-2-1-3-6-13/h1-10,17H,11-12H2.
What are the key properties of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 387.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 17417107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).