5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole

C17H13F3N6O2S — CID 158498591

IUPAC5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCOc1cc(-c2ccc(-c3nc(SCC4=NN=NC4)n[nH]3)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N6O2S/c1-27-12-5-9(4-10(6-12)17(18,19)20)13-2-3-14(28-13)15-22-16(25-24-15)29-8-11-7-21-26-23-11/h2-6H,7-8H2,1H3,(H,22,24,25)
InChIKeyHJPHFUJRHVXRAD-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.67
Rot. Bonds6

About 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole

5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 158498591) has the molecular formula C17H13F3N6O2S and a molecular weight of 422.39 g/mol. Its IUPAC name is 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID158498591
Molecular FormulaC17H13F3N6O2S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Name5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCOc1cc(-c2ccc(-c3nc(SCC4=NN=NC4)n[nH]3)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N6O2S/c1-27-12-5-9(4-10(6-12)17(18,19)20)13-2-3-14(28-13)15-22-16(25-24-15)29-8-11-7-21-26-23-11/h2-6H,7-8H2,1H3,(H,22,24,25)
InChIKeyHJPHFUJRHVXRAD-UHFFFAOYSA-N
XLogP4.67
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 158498591) is 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole is COc1cc(-c2ccc(-c3nc(SCC4=NN=NC4)n[nH]3)o2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is HJPHFUJRHVXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2S/c1-27-12-5-9(4-10(6-12)17(18,19)20)13-2-3-14(28-13)15-22-16(25-24-15)29-8-11-7-21-26-23-11/h2-6H,7-8H2,1H3,(H,22,24,25).
What are the key properties of 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 422.39 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 158498591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).