N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine

C12H13Br3N4 — CID 66207291

IUPACN-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C12H13Br3N4/c1-7(2)16-5-9-6-19(18-17-9)12-10(14)3-8(13)4-11(12)15/h3-4,6-7,16H,5H2,1-2H3
InChIKeyLHDYWGFFGRUORN-UHFFFAOYSA-N
MW452.98 g/mol
LogP4.05
Rot. Bonds4

About N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine

N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66207291) has the molecular formula C12H13Br3N4 and a molecular weight of 452.98 g/mol. Its IUPAC name is N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66207291
Molecular FormulaC12H13Br3N4
Molecular Weight452.98 g/mol
Exact Mass449.87
IUPAC NameN-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C12H13Br3N4/c1-7(2)16-5-9-6-19(18-17-9)12-10(14)3-8(13)4-11(12)15/h3-4,6-7,16H,5H2,1-2H3
InChIKeyLHDYWGFFGRUORN-UHFFFAOYSA-N
XLogP4.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine (CID 66207291) is N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(-c2c(Br)cc(Br)cc2Br)nn1.
What is the InChIKey of N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is LHDYWGFFGRUORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3N4/c1-7(2)16-5-9-6-19(18-17-9)12-10(14)3-8(13)4-11(12)15/h3-4,6-7,16H,5H2,1-2H3.
What are the key properties of N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 452.98 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66207291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).