1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine

C12H14BrClN4 — CID 114202228

IUPAC1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1cn(-c2cc(Cl)ccc2Br)nn1
InChIInChI=1S/C12H14BrClN4/c1-7(2)12(15)10-6-18(17-16-10)11-5-8(14)3-4-9(11)13/h3-7,12H,15H2,1-2H3
InChIKeyNZEWZHLLYKQZLC-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.34
Rot. Bonds3

About 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine

1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine (PubChem CID 114202228) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
PubChem CID114202228
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1cn(-c2cc(Cl)ccc2Br)nn1
InChIInChI=1S/C12H14BrClN4/c1-7(2)12(15)10-6-18(17-16-10)11-5-8(14)3-4-9(11)13/h3-7,12H,15H2,1-2H3
InChIKeyNZEWZHLLYKQZLC-UHFFFAOYSA-N
XLogP3.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202203
1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202218
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
CID 81445040
1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 106227192
1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine
CID 114419369
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
1-[1-(2,5-difluorophenyl)triazol-4-yl]ethanamine
CID 114419303
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
CID 81444786
1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole
CID 82757992
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine (CID 114202228) is 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine is CC(C)C(N)c1cn(-c2cc(Cl)ccc2Br)nn1.
What is the InChIKey of 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
The InChIKey is NZEWZHLLYKQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-7(2)12(15)10-6-18(17-16-10)11-5-8(14)3-4-9(11)13/h3-7,12H,15H2,1-2H3.
What are the key properties of 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine has a molecular weight of 329.63 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 114202228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).