2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C10H10BrClN4 — CID 115568502

IUPAC2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(-c2ccc(Cl)c(Br)c2)n[nH]1
InChIInChI=1S/C10H10BrClN4/c11-7-5-6(1-2-8(7)12)10-14-9(3-4-13)15-16-10/h1-2,5H,3-4,13H2,(H,14,15,16)
InChIKeyOZLRJEICJJWABJ-UHFFFAOYSA-N
MW301.58 g/mol
LogP2.39
Rot. Bonds3

About 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 115568502) has the molecular formula C10H10BrClN4 and a molecular weight of 301.58 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID115568502
Molecular FormulaC10H10BrClN4
Molecular Weight301.58 g/mol
Exact Mass299.98
IUPAC Name2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(-c2ccc(Cl)c(Br)c2)n[nH]1
InChIInChI=1S/C10H10BrClN4/c11-7-5-6(1-2-8(7)12)10-14-9(3-4-13)15-16-10/h1-2,5H,3-4,13H2,(H,14,15,16)
InChIKeyOZLRJEICJJWABJ-UHFFFAOYSA-N
XLogP2.39
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82481625
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 56773382
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 107989217
3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole
CID 107989225
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436
2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96663706
2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 103083999
2-[3-(3-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 103445373
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
2-(3-bromo-4-chlorophenyl)-4,6-dichloropyrimidine
CID 115565759
5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569314

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 115568502) is 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine is NCCc1nc(-c2ccc(Cl)c(Br)c2)n[nH]1.
What is the InChIKey of 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is OZLRJEICJJWABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4/c11-7-5-6(1-2-8(7)12)10-14-9(3-4-13)15-16-10/h1-2,5H,3-4,13H2,(H,14,15,16).
What are the key properties of 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 301.58 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 115568502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).