N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline

C15H12BrFN4 — CID 60927797

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1ccc(CNc2ccc(-n3cncn3)cc2)cc1Br
InChIInChI=1S/C15H12BrFN4/c16-14-7-11(1-6-15(14)17)8-19-12-2-4-13(5-3-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2
InChIKeyGTNGSUHSTFGGCZ-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.78
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline

N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60927797) has the molecular formula C15H12BrFN4 and a molecular weight of 347.19 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60927797
Molecular FormulaC15H12BrFN4
Molecular Weight347.19 g/mol
Exact Mass346.02
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1ccc(CNc2ccc(-n3cncn3)cc2)cc1Br
InChIInChI=1S/C15H12BrFN4/c16-14-7-11(1-6-15(14)17)8-19-12-2-4-13(5-3-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2
InChIKeyGTNGSUHSTFGGCZ-UHFFFAOYSA-N
XLogP3.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 60927797) is N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is Fc1ccc(CNc2ccc(-n3cncn3)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is GTNGSUHSTFGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4/c16-14-7-11(1-6-15(14)17)8-19-12-2-4-13(5-3-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 347.19 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60927797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).