N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine

C12H13BrCl2N4 — CID 106465075

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrCl2N4/c1-3-16-10(11-12(13)17-18-19(11)2)8-6-7(14)4-5-9(8)15/h4-6,10,16H,3H2,1-2H3
InChIKeyYQODBSQBOQIWGL-UHFFFAOYSA-N
MW364.07 g/mol
LogP3.58
Rot. Bonds4

About N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine

N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine (PubChem CID 106465075) has the molecular formula C12H13BrCl2N4 and a molecular weight of 364.07 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
PubChem CID106465075
Molecular FormulaC12H13BrCl2N4
Molecular Weight364.07 g/mol
Exact Mass361.97
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrCl2N4/c1-3-16-10(11-12(13)17-18-19(11)2)8-6-7(14)4-5-9(8)15/h4-6,10,16H,3H2,1-2H3
InChIKeyYQODBSQBOQIWGL-UHFFFAOYSA-N
XLogP3.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.07
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 106463071
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106462875
N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644
N-[bis(2,5-dichlorophenyl)methyl]ethanamine
CID 43493009
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
N-[(4-bromo-1-propylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041314
N-[(5-bromo-2-chlorophenyl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 43492925
N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 107985564
N-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
N-[(5-bromo-3-methyltriazol-4-yl)-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 106465382
N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 106462713
N-[(2,5-dichlorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105142188

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine (CID 106465075) is N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1Cl)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
The InChIKey is YQODBSQBOQIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N4/c1-3-16-10(11-12(13)17-18-19(11)2)8-6-7(14)4-5-9(8)15/h4-6,10,16H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine has a molecular weight of 364.07 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 106465075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).