4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one

C15H13BrN4O2S — CID 67050588

IUPAC4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H13BrN4O2S/c1-8-18-19(2)15(21)20(8)14-17-13-10-4-3-9(16)7-11(10)22-6-5-12(13)23-14/h3-4,7H,5-6H2,1-2H3
InChIKeyBHBHHZDVYYHUNT-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.70
Rot. Bonds1

About 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one

4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 67050588) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID67050588
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC Name4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H13BrN4O2S/c1-8-18-19(2)15(21)20(8)14-17-13-10-4-3-9(16)7-11(10)22-6-5-12(13)23-14/h3-4,7H,5-6H2,1-2H3
InChIKeyBHBHHZDVYYHUNT-UHFFFAOYSA-N
XLogP2.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 163506605
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58203885
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione
CID 67061263
8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
CID 87254055
4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 58204209
8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 58204111
2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide
CID 86652327
2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol
CID 58204262
8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234892
8-bromo-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;8-bromo-2-(1,3,4-oxadiazol-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 159023280
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
CID 58204215

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 67050588) is 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1-c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is BHBHHZDVYYHUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c1-8-18-19(2)15(21)20(8)14-17-13-10-4-3-9(16)7-11(10)22-6-5-12(13)23-14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 393.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 67050588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).