N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline

C21H18N4 — CID 44569169

IUPACN-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline
SMILESc1ccc(Nc2ccc(C(c3ccccc3)n3cncn3)cc2)cc1
InChIInChI=1S/C21H18N4/c1-3-7-17(8-4-1)21(25-16-22-15-23-25)18-11-13-20(14-12-18)24-19-9-5-2-6-10-19/h1-16,21,24H
InChIKeyDKSITUPJKCBVEJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.66
Rot. Bonds5

About N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline

N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline (PubChem CID 44569169) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline
PubChem CID44569169
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC NameN-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline
SMILESc1ccc(Nc2ccc(C(c3ccccc3)n3cncn3)cc2)cc1
InChIInChI=1S/C21H18N4/c1-3-7-17(8-4-1)21(25-16-22-15-23-25)18-11-13-20(14-12-18)24-19-9-5-2-6-10-19/h1-16,21,24H
InChIKeyDKSITUPJKCBVEJ-UHFFFAOYSA-N
XLogP4.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline?
The IUPAC name of N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline (CID 44569169) is N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline.
What is the SMILES notation for N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline?
The canonical SMILES for N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline is c1ccc(Nc2ccc(C(c3ccccc3)n3cncn3)cc2)cc1.
What is the InChIKey of N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline?
The InChIKey is DKSITUPJKCBVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4/c1-3-7-17(8-4-1)21(25-16-22-15-23-25)18-11-13-20(14-12-18)24-19-9-5-2-6-10-19/h1-16,21,24H.
What are the key properties of N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline?
N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline has a molecular weight of 326.40 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]aniline is sourced from PubChem (CID 44569169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).