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

C21H17F2N3O3S2 — CID 112802870

IUPAC4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESO=S(=O)(c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1)C(F)F
InChIInChI=1S/C21H17F2N3O3S2/c22-20(23)31(27,28)17-10-8-16(9-11-17)14-30-21-25-24-19(18-7-4-12-29-18)26(21)13-15-5-2-1-3-6-15/h1-12,20H,13-14H2
InChIKeyCREJAVYJRRBLGW-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.88
Rot. Bonds8

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

4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 112802870) has the molecular formula C21H17F2N3O3S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
PubChem CID112802870
Molecular FormulaC21H17F2N3O3S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC Name4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESO=S(=O)(c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1)C(F)F
InChIInChI=1S/C21H17F2N3O3S2/c22-20(23)31(27,28)17-10-8-16(9-11-17)14-30-21-25-24-19(18-7-4-12-29-18)26(21)13-15-5-2-1-3-6-15/h1-12,20H,13-14H2
InChIKeyCREJAVYJRRBLGW-UHFFFAOYSA-N
XLogP4.88
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
4-[3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 4821489
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069
4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 17417087
3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 39537798
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38827055
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724331
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
CID 35355768
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (CID 112802870) is 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is O=S(=O)(c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1)C(F)F.
What is the InChIKey of 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is CREJAVYJRRBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S2/c22-20(23)31(27,28)17-10-8-16(9-11-17)14-30-21-25-24-19(18-7-4-12-29-18)26(21)13-15-5-2-1-3-6-15/h1-12,20H,13-14H2.
What are the key properties of 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 461.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 112802870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).