4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline

C15H13BrN4 — CID 3611432

IUPAC4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
SMILESBrc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1
InChIInChI=1S/C15H13BrN4/c16-12-6-8-13(9-7-12)17-10-14-15(19-20-18-14)11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19,20)
InChIKeyFYUPAINRTKNVRC-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.85
Rot. Bonds4

About 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline

4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline (PubChem CID 3611432) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
PubChem CID3611432
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
SMILESBrc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1
InChIInChI=1S/C15H13BrN4/c16-12-6-8-13(9-7-12)17-10-14-15(19-20-18-14)11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19,20)
InChIKeyFYUPAINRTKNVRC-UHFFFAOYSA-N
XLogP3.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline (CID 3611432) is 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline is Brc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1.
What is the InChIKey of 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The InChIKey is FYUPAINRTKNVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c16-12-6-8-13(9-7-12)17-10-14-15(19-20-18-14)11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19,20).
What are the key properties of 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline has a molecular weight of 329.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline is sourced from PubChem (CID 3611432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).