2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole

C9H11BrN4OS — CID 167779447

IUPAC2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole
SMILESCOC(C)c1cn(Cc2csc(Br)n2)nn1
InChIInChI=1S/C9H11BrN4OS/c1-6(15-2)8-4-14(13-12-8)3-7-5-16-9(10)11-7/h4-6H,3H2,1-2H3
InChIKeyCEHJRPYFVBOTGI-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.25
Rot. Bonds4

About 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole

2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole (PubChem CID 167779447) has the molecular formula C9H11BrN4OS and a molecular weight of 303.19 g/mol. Its IUPAC name is 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole
PubChem CID167779447
Molecular FormulaC9H11BrN4OS
Molecular Weight303.19 g/mol
Exact Mass301.98
IUPAC Name2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole
SMILESCOC(C)c1cn(Cc2csc(Br)n2)nn1
InChIInChI=1S/C9H11BrN4OS/c1-6(15-2)8-4-14(13-12-8)3-7-5-16-9(10)11-7/h4-6H,3H2,1-2H3
InChIKeyCEHJRPYFVBOTGI-UHFFFAOYSA-N
XLogP2.25
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole (CID 167779447) is 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole is COC(C)c1cn(Cc2csc(Br)n2)nn1.
What is the InChIKey of 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is CEHJRPYFVBOTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4OS/c1-6(15-2)8-4-14(13-12-8)3-7-5-16-9(10)11-7/h4-6H,3H2,1-2H3.
What are the key properties of 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole?
2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 303.19 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(1-methoxyethyl)triazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 167779447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).