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

C18H19BrF2N4OS — CID 6603562

IUPAC4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
SMILESBr.FC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C18H18F2N4OS.BrH/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;1H
InChIKeyGKSDHMMSGZGONI-UHFFFAOYSA-N
MW457.34 g/mol
LogP4.90
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;hydrobromide

4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide (PubChem CID 6603562) has the molecular formula C18H19BrF2N4OS and a molecular weight of 457.34 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;hydrobromide.

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;hydrobromide
PubChem CID6603562
Molecular FormulaC18H19BrF2N4OS
Molecular Weight457.34 g/mol
Exact Mass456.04
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;hydrobromide
SMILESBr.FC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C18H18F2N4OS.BrH/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;1H
InChIKeyGKSDHMMSGZGONI-UHFFFAOYSA-N
XLogP4.90
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 54.90
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;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrobromide?
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;hydrobromide (CID 6603562) 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;hydrobromide.
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;hydrobromide?
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;hydrobromide is Br.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;hydrobromide?
The InChIKey is GKSDHMMSGZGONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS.BrH/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;1H.
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;hydrobromide?
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide has a molecular weight of 457.34 g/mol, XLogP of 4.90, 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;hydrobromide is sourced from PubChem (CID 6603562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).