6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H13F3N4OS — CID 985692

IUPAC6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)cc1
InChIInChI=1S/C18H13F3N4OS/c1-26-14-8-2-11(3-9-14)10-15-24-25-16(22-23-17(25)27-15)12-4-6-13(7-5-12)18(19,20)21/h2-9H,10H2,1H3
InChIKeyAHYAOGPJAAEFIU-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.47
Rot. Bonds4

About 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985692) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985692
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)cc1
InChIInChI=1S/C18H13F3N4OS/c1-26-14-8-2-11(3-9-14)10-15-24-25-16(22-23-17(25)27-15)12-4-6-13(7-5-12)18(19,20)21/h2-9H,10H2,1H3
InChIKeyAHYAOGPJAAEFIU-UHFFFAOYSA-N
XLogP4.47
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985692) is 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AHYAOGPJAAEFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c1-26-14-8-2-11(3-9-14)10-15-24-25-16(22-23-17(25)27-15)12-4-6-13(7-5-12)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 390.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).