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

C18H18F2N4OS — CID 2353878

IUPAC4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESFC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C18H18F2N4OS/c19-18(20)25-13-7-5-12(6-8-13)14-11-26-17(21-14)10-16-23-22-15-4-2-1-3-9-24(15)16/h5-8,11,18H,1-4,9-10H2
InChIKeyYPZOJRDIUZHPRT-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.32
Rot. Bonds5

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

4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (PubChem CID 2353878) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
PubChem CID2353878
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESFC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C18H18F2N4OS/c19-18(20)25-13-7-5-12(6-8-13)14-11-26-17(21-14)10-16-23-22-15-4-2-1-3-9-24(15)16/h5-8,11,18H,1-4,9-10H2
InChIKeyYPZOJRDIUZHPRT-UHFFFAOYSA-N
XLogP4.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (CID 2353878) is 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is FC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The InChIKey is YPZOJRDIUZHPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c19-18(20)25-13-7-5-12(6-8-13)14-11-26-17(21-14)10-16-23-22-15-4-2-1-3-9-24(15)16/h5-8,11,18H,1-4,9-10H2.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole has a molecular weight of 376.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 2353878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).