1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine

C12H15BrN4 — CID 114161090

IUPAC1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/C12H15BrN4/c1-2-11(14)12-8-17(16-15-12)7-9-5-3-4-6-10(9)13/h3-6,8,11H,2,7,14H2,1H3
InChIKeyBZJSISKMHWGCSD-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.50
Rot. Bonds4

About 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine

1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 114161090) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID114161090
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/C12H15BrN4/c1-2-11(14)12-8-17(16-15-12)7-9-5-3-4-6-10(9)13/h3-6,8,11H,2,7,14H2,1H3
InChIKeyBZJSISKMHWGCSD-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
CID 114161233
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110447
1-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160974
bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride
CID 163346129
1-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106227563
[4-[[4-(1-aminopropyl)triazol-1-yl]methyl]phenyl]methanol
CID 106227746
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227853
1-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227723
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106228558
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
CID 106228340
1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine (CID 114161090) is 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine is CCC(N)c1cn(Cc2ccccc2Br)nn1.
What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is BZJSISKMHWGCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-2-11(14)12-8-17(16-15-12)7-9-5-3-4-6-10(9)13/h3-6,8,11H,2,7,14H2,1H3.
What are the key properties of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine?
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 295.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 114161090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).