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

C17H16F3N3OS — CID 19724445

IUPAC3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCC(C)n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C17H16F3N3OS/c1-11(2)23-15(14-7-4-8-24-14)21-22-16(23)25-10-12-5-3-6-13(9-12)17(18,19)20/h3-9,11H,10H2,1-2H3
InChIKeyBZPOULHDWILYOD-UHFFFAOYSA-N
MW367.40 g/mol
LogP5.43
Rot. Bonds5

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

3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 19724445) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID19724445
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCC(C)n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C17H16F3N3OS/c1-11(2)23-15(14-7-4-8-24-14)21-22-16(23)25-10-12-5-3-6-13(9-12)17(18,19)20/h3-9,11H,10H2,1-2H3
InChIKeyBZPOULHDWILYOD-UHFFFAOYSA-N
XLogP5.43
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 19724445) is 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is CC(C)n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is BZPOULHDWILYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c1-11(2)23-15(14-7-4-8-24-14)21-22-16(23)25-10-12-5-3-6-13(9-12)17(18,19)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 367.40 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19724445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).