[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone

C9H10BrN5OS — CID 106464183

IUPAC[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCC(N)c1nc(C(=O)c2c(Br)nnn2C)cs1
InChIInChI=1S/C9H10BrN5OS/c1-4(11)9-12-5(3-17-9)7(16)6-8(10)13-14-15(6)2/h3-4H,11H2,1-2H3
InChIKeyVDLQJLSSQDVFIB-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.28
Rot. Bonds3

About [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone

[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone (PubChem CID 106464183) has the molecular formula C9H10BrN5OS and a molecular weight of 316.18 g/mol. Its IUPAC name is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone
PubChem CID106464183
Molecular FormulaC9H10BrN5OS
Molecular Weight316.18 g/mol
Exact Mass314.98
IUPAC Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCC(N)c1nc(C(=O)c2c(Br)nnn2C)cs1
InChIInChI=1S/C9H10BrN5OS/c1-4(11)9-12-5(3-17-9)7(16)6-8(10)13-14-15(6)2/h3-4H,11H2,1-2H3
InChIKeyVDLQJLSSQDVFIB-UHFFFAOYSA-N
XLogP1.28
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-phenylmethanone
CID 116585747
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-amino-3-pyridinyl)methanone
CID 116585656
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116585874
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone
CID 116585831
(2R)-5-amino-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-5-oxopentanoic acid
CID 107830223
2-(1-aminoethyl)-N-(2,4,6-tribromophenyl)-1,3-thiazole-4-carboxamide
CID 66374781
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 107217663
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-fluoro-4,6-dimethylphenyl)methanone
CID 106883071
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2,5-dimethoxyphenyl)methanone
CID 116585796
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-quinolin-8-ylmethanone
CID 116585816

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone (CID 106464183) is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The canonical SMILES for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone is CC(N)c1nc(C(=O)c2c(Br)nnn2C)cs1.
What is the InChIKey of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The InChIKey is VDLQJLSSQDVFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5OS/c1-4(11)9-12-5(3-17-9)7(16)6-8(10)13-14-15(6)2/h3-4H,11H2,1-2H3.
What are the key properties of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone?
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone has a molecular weight of 316.18 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(5-bromo-3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 106464183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).