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

C19H16FN3S2 — CID 19723410

IUPAC3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2F)nnc1-c1csc2ccccc12
InChIInChI=1S/C19H16FN3S2/c1-2-23-18(15-12-24-17-10-6-4-8-14(15)17)21-22-19(23)25-11-13-7-3-5-9-16(13)20/h3-10,12H,2,11H2,1H3
InChIKeyGSPYGJORWQYUFT-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.61
Rot. Bonds5

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

3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19723410) has the molecular formula C19H16FN3S2 and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19723410
Molecular FormulaC19H16FN3S2
Molecular Weight369.49 g/mol
Exact Mass369.08
IUPAC Name3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2F)nnc1-c1csc2ccccc12
InChIInChI=1S/C19H16FN3S2/c1-2-23-18(15-12-24-17-10-6-4-8-14(15)17)21-22-19(23)25-11-13-7-3-5-9-16(13)20/h3-10,12H,2,11H2,1H3
InChIKeyGSPYGJORWQYUFT-UHFFFAOYSA-N
XLogP5.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 19723410) is 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccccc2F)nnc1-c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is GSPYGJORWQYUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3S2/c1-2-23-18(15-12-24-17-10-6-4-8-14(15)17)21-22-19(23)25-11-13-7-3-5-9-16(13)20/h3-10,12H,2,11H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 369.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19723410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).