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

C16H14F3N3OS — CID 662426

IUPAC4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C16H14F3N3OS/c1-2-22-14(13-7-4-8-23-13)20-21-15(22)24-10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyDSQMTXJDRNDSKN-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.87
Rot. Bonds5

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

4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 662426) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID662426
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC Name4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C16H14F3N3OS/c1-2-22-14(13-7-4-8-23-13)20-21-15(22)24-10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyDSQMTXJDRNDSKN-UHFFFAOYSA-N
XLogP4.87
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 662426) is 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1.
What is the InChIKey of 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is DSQMTXJDRNDSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c1-2-22-14(13-7-4-8-23-13)20-21-15(22)24-10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3.
What are the key properties of 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 353.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 662426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).