4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole

C15H20F3N5S — CID 72909319

IUPAC4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1ncsc1-c1nc(CC2CCN(C)CC2)nn1CC(F)(F)F
InChIInChI=1S/C15H20F3N5S/c1-10-13(24-9-19-10)14-20-12(21-23(14)8-15(16,17)18)7-11-3-5-22(2)6-4-11/h9,11H,3-8H2,1-2H3
InChIKeyMEDIMXDHDBVMMM-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.16
Rot. Bonds4

About 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole

4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 72909319) has the molecular formula C15H20F3N5S and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID72909319
Molecular FormulaC15H20F3N5S
Molecular Weight359.42 g/mol
Exact Mass359.14
IUPAC Name4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1ncsc1-c1nc(CC2CCN(C)CC2)nn1CC(F)(F)F
InChIInChI=1S/C15H20F3N5S/c1-10-13(24-9-19-10)14-20-12(21-23(14)8-15(16,17)18)7-11-3-5-22(2)6-4-11/h9,11H,3-8H2,1-2H3
InChIKeyMEDIMXDHDBVMMM-UHFFFAOYSA-N
XLogP3.16
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 72909319) is 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1ncsc1-c1nc(CC2CCN(C)CC2)nn1CC(F)(F)F.
What is the InChIKey of 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is MEDIMXDHDBVMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5S/c1-10-13(24-9-19-10)14-20-12(21-23(14)8-15(16,17)18)7-11-3-5-22(2)6-4-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 359.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 72909319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).