4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine

C15H16BrCl2N5S — CID 70217723

IUPAC4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine
SMILESCC(C)(C)Cn1nnc2c(Br)c(NCc3sc(Cl)nc3Cl)ccc21
InChIInChI=1S/C15H16BrCl2N5S/c1-15(2,3)7-23-9-5-4-8(11(16)12(9)21-22-23)19-6-10-13(17)20-14(18)24-10/h4-5,19H,6-7H2,1-3H3
InChIKeyYZEYBEHOECWLBD-UHFFFAOYSA-N
MW449.21 g/mol
LogP5.62
Rot. Bonds4

About 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine

4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine (PubChem CID 70217723) has the molecular formula C15H16BrCl2N5S and a molecular weight of 449.21 g/mol. Its IUPAC name is 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine
PubChem CID70217723
Molecular FormulaC15H16BrCl2N5S
Molecular Weight449.21 g/mol
Exact Mass446.97
IUPAC Name4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine
SMILESCC(C)(C)Cn1nnc2c(Br)c(NCc3sc(Cl)nc3Cl)ccc21
InChIInChI=1S/C15H16BrCl2N5S/c1-15(2,3)7-23-9-5-4-8(11(16)12(9)21-22-23)19-6-10-13(17)20-14(18)24-10/h4-5,19H,6-7H2,1-3H3
InChIKeyYZEYBEHOECWLBD-UHFFFAOYSA-N
XLogP5.62
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.21
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine?
The IUPAC name of 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine (CID 70217723) is 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine.
What is the SMILES notation for 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine?
The canonical SMILES for 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine is CC(C)(C)Cn1nnc2c(Br)c(NCc3sc(Cl)nc3Cl)ccc21.
What is the InChIKey of 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine?
The InChIKey is YZEYBEHOECWLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2N5S/c1-15(2,3)7-23-9-5-4-8(11(16)12(9)21-22-23)19-6-10-13(17)20-14(18)24-10/h4-5,19H,6-7H2,1-3H3.
What are the key properties of 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine?
4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine has a molecular weight of 449.21 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-1-(2,2-dimethylpropyl)benzotriazol-5-amine is sourced from PubChem (CID 70217723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).