1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine

C10H10BrClN4 — CID 114419369

IUPAC1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine
SMILESCC(N)c1cn(-c2ccc(Cl)c(Br)c2)nn1
InChIInChI=1S/C10H10BrClN4/c1-6(13)10-5-16(15-14-10)7-2-3-9(12)8(11)4-7/h2-6H,13H2,1H3
InChIKeySYPYZALYIBOVNO-UHFFFAOYSA-N
MW301.58 g/mol
LogP2.70
Rot. Bonds2

About 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine

1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine (PubChem CID 114419369) has the molecular formula C10H10BrClN4 and a molecular weight of 301.58 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine
PubChem CID114419369
Molecular FormulaC10H10BrClN4
Molecular Weight301.58 g/mol
Exact Mass299.98
IUPAC Name1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine
SMILESCC(N)c1cn(-c2ccc(Cl)c(Br)c2)nn1
InChIInChI=1S/C10H10BrClN4/c1-6(13)10-5-16(15-14-10)7-2-3-9(12)8(11)4-7/h2-6H,13H2,1H3
InChIKeySYPYZALYIBOVNO-UHFFFAOYSA-N
XLogP2.70
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.58
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine
CID 107577951
1-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanamine
CID 114419361
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272
1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226670
1-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanol
CID 81445194
1-[3-(3-bromo-4-chlorophenyl)imidazol-4-yl]ethanamine
CID 114706646
1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
CID 82866649
1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202228
1-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]propan-1-amine
CID 106227230
1-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]propan-1-ol
CID 113482589
1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole
CID 66216429

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine (CID 114419369) is 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine is CC(N)c1cn(-c2ccc(Cl)c(Br)c2)nn1.
What is the InChIKey of 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine?
The InChIKey is SYPYZALYIBOVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4/c1-6(13)10-5-16(15-14-10)7-2-3-9(12)8(11)4-7/h2-6H,13H2,1H3.
What are the key properties of 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine?
1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine has a molecular weight of 301.58 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 114419369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).