6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H19FN4OS — CID 127025440

IUPAC6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc2cc(C(C)c3nnc4n3N=C(c3ccc(F)cc3)CS4)ccc2c1
InChIInChI=1S/C23H19FN4OS/c1-14(16-3-4-18-12-20(29-2)10-7-17(18)11-16)22-25-26-23-28(22)27-21(13-30-23)15-5-8-19(24)9-6-15/h3-12,14H,13H2,1-2H3
InChIKeyKFEXOZPDUQQSJM-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.09
Rot. Bonds4

About 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127025440) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127025440
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc2cc(C(C)c3nnc4n3N=C(c3ccc(F)cc3)CS4)ccc2c1
InChIInChI=1S/C23H19FN4OS/c1-14(16-3-4-18-12-20(29-2)10-7-17(18)11-16)22-25-26-23-28(22)27-21(13-30-23)15-5-8-19(24)9-6-15/h3-12,14H,13H2,1-2H3
InChIKeyKFEXOZPDUQQSJM-UHFFFAOYSA-N
XLogP5.09
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127025440) is 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc2cc(C(C)c3nnc4n3N=C(c3ccc(F)cc3)CS4)ccc2c1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KFEXOZPDUQQSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-14(16-3-4-18-12-20(29-2)10-7-17(18)11-16)22-25-26-23-28(22)27-21(13-30-23)15-5-8-19(24)9-6-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 418.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127025440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).