[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C17H16F3N5OS — CID 110405289

IUPAC[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nnc2sc(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nn12
InChIInChI=1S/C17H16F3N5OS/c1-10-21-22-16-25(10)23-14(27-16)11-6-8-24(9-7-11)15(26)12-2-4-13(5-3-12)17(18,19)20/h2-5,11H,6-9H2,1H3
InChIKeyQKZXZTVOANZIEL-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.53
Rot. Bonds2

About [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 110405289) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID110405289
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nnc2sc(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nn12
InChIInChI=1S/C17H16F3N5OS/c1-10-21-22-16-25(10)23-14(27-16)11-6-8-24(9-7-11)15(26)12-2-4-13(5-3-12)17(18,19)20/h2-5,11H,6-9H2,1H3
InChIKeyQKZXZTVOANZIEL-UHFFFAOYSA-N
XLogP3.53
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 110405289) is [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1nnc2sc(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nn12.
What is the InChIKey of [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is QKZXZTVOANZIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-10-21-22-16-25(10)23-14(27-16)11-6-8-24(9-7-11)15(26)12-2-4-13(5-3-12)17(18,19)20/h2-5,11H,6-9H2,1H3.
What are the key properties of [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 395.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 110405289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).