N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine

C12H14BrClN4 — CID 107618313

IUPACN-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H14BrClN4/c1-8(2)15-6-10-7-16-17-18(10)9-3-4-11(13)12(14)5-9/h3-5,7-8,15H,6H2,1-2H3
InChIKeyLESRKBHCZYXIMF-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.18
Rot. Bonds4

About N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine

N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107618313) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107618313
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC NameN-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H14BrClN4/c1-8(2)15-6-10-7-16-17-18(10)9-3-4-11(13)12(14)5-9/h3-5,7-8,15H,6H2,1-2H3
InChIKeyLESRKBHCZYXIMF-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451365
N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451022
N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451635
N-[[3-(4-fluoro-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451588
N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451370
N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451944
N-[[3-(4-ethoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107450996
1-(3-bromo-4-chlorophenyl)-5-(bromomethyl)triazole
CID 130566447
N-[[3-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451806
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451826
N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107623895

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine (CID 107618313) is N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnnn1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is LESRKBHCZYXIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-8(2)15-6-10-7-16-17-18(10)9-3-4-11(13)12(14)5-9/h3-5,7-8,15H,6H2,1-2H3.
What are the key properties of N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 329.63 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107618313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).