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

C20H16F3N3OS2 — CID 57475318

IUPAC3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1cc2ccccc2s1
InChIInChI=1S/C20H16F3N3OS2/c1-2-26-18(17-11-14-7-3-4-9-16(14)29-17)24-25-19(26)28-12-13-6-5-8-15(10-13)27-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyFOIPLQZASNTOMD-UHFFFAOYSA-N
MW435.50 g/mol
LogP6.37
Rot. Bonds6

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

3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 57475318) has the molecular formula C20H16F3N3OS2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID57475318
Molecular FormulaC20H16F3N3OS2
Molecular Weight435.50 g/mol
Exact Mass435.07
IUPAC Name3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1cc2ccccc2s1
InChIInChI=1S/C20H16F3N3OS2/c1-2-26-18(17-11-14-7-3-4-9-16(14)29-17)24-25-19(26)28-12-13-6-5-8-15(10-13)27-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyFOIPLQZASNTOMD-UHFFFAOYSA-N
XLogP6.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 57475318) is 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is FOIPLQZASNTOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS2/c1-2-26-18(17-11-14-7-3-4-9-16(14)29-17)24-25-19(26)28-12-13-6-5-8-15(10-13)27-20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 435.50 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).