2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one

C23H21N3O2 — CID 3767389

IUPAC2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O2/c1-18-24-25(16-19-8-4-2-5-9-19)23(27)26(18)21-12-14-22(15-13-21)28-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeyTVDHANDFGHQQED-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.97
Rot. Bonds6

About 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one

2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 3767389) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
PubChem CID3767389
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O2/c1-18-24-25(16-19-8-4-2-5-9-19)23(27)26(18)21-12-14-22(15-13-21)28-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeyTVDHANDFGHQQED-UHFFFAOYSA-N
XLogP3.97
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (CID 3767389) is 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one is Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is TVDHANDFGHQQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-18-24-25(16-19-8-4-2-5-9-19)23(27)26(18)21-12-14-22(15-13-21)28-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3.
What are the key properties of 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 371.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3767389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).