4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole

C16H22BrN5S — CID 176577555

IUPAC4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1sc(CN2CCCC2c2nnc3n2CCCCC3)nc1Br
InChIInChI=1S/C16H22BrN5S/c1-11-15(17)18-14(23-11)10-21-8-5-6-12(21)16-20-19-13-7-3-2-4-9-22(13)16/h12H,2-10H2,1H3
InChIKeyJGLJQOJFWPTSDT-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.87
Rot. Bonds3

About 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole

4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 176577555) has the molecular formula C16H22BrN5S and a molecular weight of 396.36 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID176577555
Molecular FormulaC16H22BrN5S
Molecular Weight396.36 g/mol
Exact Mass395.08
IUPAC Name4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1sc(CN2CCCC2c2nnc3n2CCCCC3)nc1Br
InChIInChI=1S/C16H22BrN5S/c1-11-15(17)18-14(23-11)10-21-8-5-6-12(21)16-20-19-13-7-3-2-4-9-22(13)16/h12H,2-10H2,1H3
InChIKeyJGLJQOJFWPTSDT-UHFFFAOYSA-N
XLogP3.87
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 176577555) is 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole is Cc1sc(CN2CCCC2c2nnc3n2CCCCC3)nc1Br.
What is the InChIKey of 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JGLJQOJFWPTSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5S/c1-11-15(17)18-14(23-11)10-21-8-5-6-12(21)16-20-19-13-7-3-2-4-9-22(13)16/h12H,2-10H2,1H3.
What are the key properties of 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 396.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 176577555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).