6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H8ClF3N4OS — CID 664177

IUPAC6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12
InChIInChI=1S/C15H8ClF3N4OS/c1-7-20-21-14-23(7)22-13(25-14)12-5-4-11(24-12)8-2-3-10(16)9(6-8)15(17,18)19/h2-6H,1H3
InChIKeyWIPVKQBLHNGEBY-UHFFFAOYSA-N
MW384.77 g/mol
LogP5.09
Rot. Bonds2

About 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 664177) has the molecular formula C15H8ClF3N4OS and a molecular weight of 384.77 g/mol. Its IUPAC name is 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID664177
Molecular FormulaC15H8ClF3N4OS
Molecular Weight384.77 g/mol
Exact Mass384.01
IUPAC Name6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12
InChIInChI=1S/C15H8ClF3N4OS/c1-7-20-21-14-23(7)22-13(25-14)12-5-4-11(24-12)8-2-3-10(16)9(6-8)15(17,18)19/h2-6H,1H3
InChIKeyWIPVKQBLHNGEBY-UHFFFAOYSA-N
XLogP5.09
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.77
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 664177) is 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12.
What is the InChIKey of 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WIPVKQBLHNGEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N4OS/c1-7-20-21-14-23(7)22-13(25-14)12-5-4-11(24-12)8-2-3-10(16)9(6-8)15(17,18)19/h2-6H,1H3.
What are the key properties of 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.77 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 664177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).