2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

C18H17F3N4S — CID 2354315

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2csc(Cc3nnc4n3CCCCC4)n2)c1
InChIInChI=1S/C18H17F3N4S/c19-18(20,21)13-6-4-5-12(9-13)14-11-26-17(22-14)10-16-24-23-15-7-2-1-3-8-25(15)16/h4-6,9,11H,1-3,7-8,10H2
InChIKeyFXEINUKOTIQHKP-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.74
Rot. Bonds3

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 2354315) has the molecular formula C18H17F3N4S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID2354315
Molecular FormulaC18H17F3N4S
Molecular Weight378.42 g/mol
Exact Mass378.11
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2csc(Cc3nnc4n3CCCCC4)n2)c1
InChIInChI=1S/C18H17F3N4S/c19-18(20,21)13-6-4-5-12(9-13)14-11-26-17(22-14)10-16-24-23-15-7-2-1-3-8-25(15)16/h4-6,9,11H,1-3,7-8,10H2
InChIKeyFXEINUKOTIQHKP-UHFFFAOYSA-N
XLogP4.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 2354315) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1cccc(-c2csc(Cc3nnc4n3CCCCC4)n2)c1.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is FXEINUKOTIQHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4S/c19-18(20,21)13-6-4-5-12(9-13)14-11-26-17(22-14)10-16-24-23-15-7-2-1-3-8-25(15)16/h4-6,9,11H,1-3,7-8,10H2.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 378.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 2354315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).