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

C20H13F4N3OS — CID 42793972

IUPAC4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C20H13F4N3OS/c21-15-7-1-2-8-16(15)27-18(17-9-4-10-28-17)25-26-19(27)29-12-13-5-3-6-14(11-13)20(22,23)24/h1-11H,12H2
InChIKeyNLUFRUOKNPGMPF-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.98
Rot. Bonds5

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

4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 42793972) has the molecular formula C20H13F4N3OS and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID42793972
Molecular FormulaC20H13F4N3OS
Molecular Weight419.40 g/mol
Exact Mass419.07
IUPAC Name4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C20H13F4N3OS/c21-15-7-1-2-8-16(15)27-18(17-9-4-10-28-17)25-26-19(27)29-12-13-5-3-6-14(11-13)20(22,23)24/h1-11H,12H2
InChIKeyNLUFRUOKNPGMPF-UHFFFAOYSA-N
XLogP5.98
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724445
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2360366
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 95900133
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83274394
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 42793972) is 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Fc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1.
What is the InChIKey of 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is NLUFRUOKNPGMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3OS/c21-15-7-1-2-8-16(15)27-18(17-9-4-10-28-17)25-26-19(27)29-12-13-5-3-6-14(11-13)20(22,23)24/h1-11H,12H2.
What are the key properties of 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 419.40 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 42793972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).