3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

C12H14BrClN4O — CID 75512729

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ncnn1C
InChIInChI=1S/C12H14BrClN4O/c1-3-19-12-9(13)4-8(14)5-10(12)15-6-11-16-7-17-18(11)2/h4-5,7,15H,3,6H2,1-2H3
InChIKeyJGQHHHAETAGRNF-UHFFFAOYSA-N
MW345.63 g/mol
LogP3.24
Rot. Bonds5

About 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 75512729) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID75512729
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ncnn1C
InChIInChI=1S/C12H14BrClN4O/c1-3-19-12-9(13)4-8(14)5-10(12)15-6-11-16-7-17-18(11)2/h4-5,7,15H,3,6H2,1-2H3
InChIKeyJGQHHHAETAGRNF-UHFFFAOYSA-N
XLogP3.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 75512729) is 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1ncnn1C.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is JGQHHHAETAGRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O/c1-3-19-12-9(13)4-8(14)5-10(12)15-6-11-16-7-17-18(11)2/h4-5,7,15H,3,6H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 345.63 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 75512729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).