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

C12H9F3N4OS — CID 52898635

IUPAC6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn2c(Cc3ccc(OC(F)(F)F)cc3)nnc2s1
InChIInChI=1S/C12H9F3N4OS/c1-7-18-19-10(16-17-11(19)21-7)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,6H2,1H3
InChIKeyRLIWCVJXGPHYIB-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.98
Rot. Bonds3

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

6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52898635) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52898635
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn2c(Cc3ccc(OC(F)(F)F)cc3)nnc2s1
InChIInChI=1S/C12H9F3N4OS/c1-7-18-19-10(16-17-11(19)21-7)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,6H2,1H3
InChIKeyRLIWCVJXGPHYIB-UHFFFAOYSA-N
XLogP2.98
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(furan-2-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52900758
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 59339164
3-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52901562
6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106436
6-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304611
3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135658785
3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637935
3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850646
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate
CID 59339014

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52898635) is 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn2c(Cc3ccc(OC(F)(F)F)cc3)nnc2s1.
What is the InChIKey of 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RLIWCVJXGPHYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c1-7-18-19-10(16-17-11(19)21-7)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52898635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).