[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C12H14BrClN4 — CID 107995976

IUPAC[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1-c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClN4/c1-7(2)18-11(6-15)16-17-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,6,15H2,1-2H3
InChIKeyNUUIMKAHNVSXES-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.40
Rot. Bonds3

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

[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 107995976) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID107995976
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1-c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClN4/c1-7(2)18-11(6-15)16-17-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,6,15H2,1-2H3
InChIKeyNUUIMKAHNVSXES-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592986
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112593050
[5-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593156
[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 107995965
3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole
CID 114019059
[2-(3-bromo-4-chlorophenyl)-6-methylpyrimidin-4-yl]methanamine
CID 113337351
[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114026736
[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592957
[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 114020296
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 178200565
5-(3-bromo-4-chlorophenyl)-2-methyl-3-(2-methylpropyl)imidazol-4-amine
CID 83230987

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 107995976) is [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1-c1ccc(Cl)c(Br)c1.
What is the InChIKey of [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NUUIMKAHNVSXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-7(2)18-11(6-15)16-17-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,6,15H2,1-2H3.
What are the key properties of [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 329.63 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 107995976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).