N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine

C27H24N4 — CID 15309032

IUPACN-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine
SMILESc1ccc(CNC2N(c3ccccc3)N=C(c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C27H24N4/c1-5-13-22(14-6-1)21-28-27-30(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)29-31(27)25-19-11-4-12-20-25/h1-20,27-28H,21H2
InChIKeyRHIOIPVHGWQWBD-UHFFFAOYSA-N
MW404.52 g/mol
LogP5.45
Rot. Bonds6

About N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine

N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine (PubChem CID 15309032) has the molecular formula C27H24N4 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine
PubChem CID15309032
Molecular FormulaC27H24N4
Molecular Weight404.52 g/mol
Exact Mass404.20
IUPAC NameN-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine
SMILESc1ccc(CNC2N(c3ccccc3)N=C(c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C27H24N4/c1-5-13-22(14-6-1)21-28-27-30(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)29-31(27)25-19-11-4-12-20-25/h1-20,27-28H,21H2
InChIKeyRHIOIPVHGWQWBD-UHFFFAOYSA-N
XLogP5.45
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine?
The IUPAC name of N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine (CID 15309032) is N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine?
The canonical SMILES for N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine is c1ccc(CNC2N(c3ccccc3)N=C(c3ccccc3)N2c2ccccc2)cc1.
What is the InChIKey of N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine?
The InChIKey is RHIOIPVHGWQWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4/c1-5-13-22(14-6-1)21-28-27-30(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)29-31(27)25-19-11-4-12-20-25/h1-20,27-28H,21H2.
What are the key properties of N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine?
N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine has a molecular weight of 404.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine is sourced from PubChem (CID 15309032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).