8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C16H15BrN4OS — CID 58203806

IUPAC8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C16H15BrN4OS/c1-9(2)21-8-18-20-15(21)16-19-14-11-4-3-10(17)7-12(11)22-6-5-13(14)23-16/h3-4,7-9H,5-6H2,1-2H3
InChIKeyOXHNYZNDNGHLJP-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.35
Rot. Bonds2

About 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58203806) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203806
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C16H15BrN4OS/c1-9(2)21-8-18-20-15(21)16-19-14-11-4-3-10(17)7-12(11)22-6-5-13(14)23-16/h3-4,7-9H,5-6H2,1-2H3
InChIKeyOXHNYZNDNGHLJP-UHFFFAOYSA-N
XLogP4.35
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203806) is 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is CC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is OXHNYZNDNGHLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-9(2)21-8-18-20-15(21)16-19-14-11-4-3-10(17)7-12(11)22-6-5-13(14)23-16/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 391.29 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58203806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).