N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine

C12H13Br2ClN4 — CID 106462875

IUPACN-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)c1c(Br)nnn1C
InChIInChI=1S/C12H13Br2ClN4/c1-3-16-10(11-12(14)17-18-19(11)2)7-4-5-9(15)8(13)6-7/h4-6,10,16H,3H2,1-2H3
InChIKeyABQLXIXJMWNKNX-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.69
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine

N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 106462875) has the molecular formula C12H13Br2ClN4 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
PubChem CID106462875
Molecular FormulaC12H13Br2ClN4
Molecular Weight408.53 g/mol
Exact Mass405.92
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)c1c(Br)nnn1C
InChIInChI=1S/C12H13Br2ClN4/c1-3-16-10(11-12(14)17-18-19(11)2)7-4-5-9(15)8(13)6-7/h4-6,10,16H,3H2,1-2H3
InChIKeyABQLXIXJMWNKNX-UHFFFAOYSA-N
XLogP3.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644
[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]hydrazine
CID 106466170
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 106465075
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106462224
N-[(3-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 113337176
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 106463071
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
CID 106849259
N-[(3-bromo-4-chlorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 115567422
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(3-bromo-4-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 115567471

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine (CID 106462875) is N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine is CCNC(c1ccc(Cl)c(Br)c1)c1c(Br)nnn1C.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is ABQLXIXJMWNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClN4/c1-3-16-10(11-12(14)17-18-19(11)2)7-4-5-9(15)8(13)6-7/h4-6,10,16H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 408.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 106462875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).