1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine

C12H14BrClN4 — CID 106227232

IUPAC1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C12H14BrClN4/c1-2-3-10(15)11-7-18(17-16-11)12-5-4-8(14)6-9(12)13/h4-7,10H,2-3,15H2,1H3
InChIKeyNRNKWRHQOFBPFR-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.48
Rot. Bonds4

About 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine

1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine (PubChem CID 106227232) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
PubChem CID106227232
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C12H14BrClN4/c1-2-3-10(15)11-7-18(17-16-11)12-5-4-8(14)6-9(12)13/h4-7,10H,2-3,15H2,1H3
InChIKeyNRNKWRHQOFBPFR-UHFFFAOYSA-N
XLogP3.48
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
CID 106226787
1-[1-(2-iodophenyl)triazol-4-yl]butan-1-amine
CID 106226848
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202228
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane
CID 135211507
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
CID 114160881

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine (CID 106227232) is 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2ccc(Cl)cc2Br)nn1.
What is the InChIKey of 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is NRNKWRHQOFBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-2-3-10(15)11-7-18(17-16-11)12-5-4-8(14)6-9(12)13/h4-7,10H,2-3,15H2,1H3.
What are the key properties of 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine?
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 329.63 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106227232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).