3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole

C20H15F2N3OS — CID 7112553

IUPAC3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2ccco2)c1
InChIInChI=1S/C20H15F2N3OS/c1-13-4-2-5-16(10-13)25-19(18-6-3-9-26-18)23-24-20(25)27-12-14-11-15(21)7-8-17(14)22/h2-11H,12H2,1H3
InChIKeyOHBQBMXDDVDYLW-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.41
Rot. Bonds5

About 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole

3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 7112553) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID7112553
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2ccco2)c1
InChIInChI=1S/C20H15F2N3OS/c1-13-4-2-5-16(10-13)25-19(18-6-3-9-26-18)23-24-20(25)27-12-14-11-15(21)7-8-17(14)22/h2-11H,12H2,1H3
InChIKeyOHBQBMXDDVDYLW-UHFFFAOYSA-N
XLogP5.41
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277165
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42769689
4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 3466569
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole (CID 7112553) is 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2ccco2)c1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is OHBQBMXDDVDYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c1-13-4-2-5-16(10-13)25-19(18-6-3-9-26-18)23-24-20(25)27-12-14-11-15(21)7-8-17(14)22/h2-11H,12H2,1H3.
What are the key properties of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole?
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 383.42 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7112553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).