2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine

C15H21BrN4 — CID 79437922

IUPAC2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
SMILESCC(C)Cn1ncnc1CC(CN)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN4/c1-11(2)9-20-15(18-10-19-20)7-13(8-17)12-3-5-14(16)6-4-12/h3-6,10-11,13H,7-9,17H2,1-2H3
InChIKeyRRDDGJYXRAYBIS-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.98
Rot. Bonds6

About 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine

2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 79437922) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID79437922
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
SMILESCC(C)Cn1ncnc1CC(CN)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN4/c1-11(2)9-20-15(18-10-19-20)7-13(8-17)12-3-5-14(16)6-4-12/h3-6,10-11,13H,7-9,17H2,1-2H3
InChIKeyRRDDGJYXRAYBIS-UHFFFAOYSA-N
XLogP2.98
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 79433016
2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79441816
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
CID 102946997
1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519
1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000135
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
[1-(3-bromo-5-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]hydrazine
CID 107948328
1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000124
1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999957
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ylhydrazine
CID 105201026

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine (CID 79437922) is 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine is CC(C)Cn1ncnc1CC(CN)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is RRDDGJYXRAYBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-11(2)9-20-15(18-10-19-20)7-13(8-17)12-3-5-14(16)6-4-12/h3-6,10-11,13H,7-9,17H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine?
2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 337.27 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 79437922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).