2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one

C18H10F3N5OS — CID 91677962

IUPAC2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C18H10F3N5OS/c19-18(20,21)16-22-23-17-26(16)24-14(28-17)10-5-3-6-12(8-10)25-9-11-4-1-2-7-13(11)15(25)27/h1-8H,9H2
InChIKeyBUGMAMDPPYVAGD-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.03
Rot. Bonds2

About 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one

2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one (PubChem CID 91677962) has the molecular formula C18H10F3N5OS and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one
PubChem CID91677962
Molecular FormulaC18H10F3N5OS
Molecular Weight401.37 g/mol
Exact Mass401.06
IUPAC Name2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C18H10F3N5OS/c19-18(20,21)16-22-23-17-26(16)24-14(28-17)10-5-3-6-12(8-10)25-9-11-4-1-2-7-13(11)15(25)27/h1-8H,9H2
InChIKeyBUGMAMDPPYVAGD-UHFFFAOYSA-N
XLogP4.03
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one (CID 91677962) is 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is BUGMAMDPPYVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5OS/c19-18(20,21)16-22-23-17-26(16)24-14(28-17)10-5-3-6-12(8-10)25-9-11-4-1-2-7-13(11)15(25)27/h1-8H,9H2.
What are the key properties of 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one?
2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 401.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 91677962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).