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

C11H13BrN4 — CID 115051728

IUPAC2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESNCC(Cn1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4/c12-11-3-1-9(2-4-11)10(5-13)6-16-8-14-7-15-16/h1-4,7-8,10H,5-6,13H2
InChIKeyGTGDLSXDYHNBGM-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.78
Rot. Bonds4

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

2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 115051728) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID115051728
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESNCC(Cn1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4/c12-11-3-1-9(2-4-11)10(5-13)6-16-8-14-7-15-16/h1-4,7-8,10H,5-6,13H2
InChIKeyGTGDLSXDYHNBGM-UHFFFAOYSA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine (CID 115051728) is 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine is NCC(Cn1cncn1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is GTGDLSXDYHNBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c12-11-3-1-9(2-4-11)10(5-13)6-16-8-14-7-15-16/h1-4,7-8,10H,5-6,13H2.
What are the key properties of 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 281.16 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 115051728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).