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

C12H15BrN4 — CID 114061017

IUPAC1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C12H15BrN4/c1-2-10(14)5-9-3-4-11(6-12(9)13)17-8-15-7-16-17/h3-4,6-8,10H,2,5,14H2,1H3
InChIKeyGRJKYKSNCOVYMB-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.31
Rot. Bonds4

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

1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine (PubChem CID 114061017) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine
PubChem CID114061017
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C12H15BrN4/c1-2-10(14)5-9-3-4-11(6-12(9)13)17-8-15-7-16-17/h3-4,6-8,10H,2,5,14H2,1H3
InChIKeyGRJKYKSNCOVYMB-UHFFFAOYSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 107275092
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114060881
1-(2-bromo-4-methylphenyl)butan-2-amine;hydrochloride
CID 170889223
1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
CID 107085675
1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
CID 146588062
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
CID 170890640
1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine
CID 114061028
1-[2-methyl-4-(3-propan-2-ylpyrazol-1-yl)phenyl]butan-2-amine
CID 63816771
1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine
CID 63815700
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine (CID 114061017) is 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(-n2cncn2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine?
The InChIKey is GRJKYKSNCOVYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-2-10(14)5-9-3-4-11(6-12(9)13)17-8-15-7-16-17/h3-4,6-8,10H,2,5,14H2,1H3.
What are the key properties of 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine?
1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine has a molecular weight of 295.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114061017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).