4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole

C29H25N3O — CID 102243934

IUPAC4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(Cc2ccccc2-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C29H25N3O/c1-33-27-19-11-10-18-26(27)29-31-30-28(32(29)21-22-12-4-2-5-13-22)20-24-16-8-9-17-25(24)23-14-6-3-7-15-23/h2-19H,20-21H2,1H3
InChIKeyWCKROIJQMZBOEP-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.26
Rot. Bonds7

About 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole

4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole (PubChem CID 102243934) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole
PubChem CID102243934
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(Cc2ccccc2-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C29H25N3O/c1-33-27-19-11-10-18-26(27)29-31-30-28(32(29)21-22-12-4-2-5-13-22)20-24-16-8-9-17-25(24)23-14-6-3-7-15-23/h2-19H,20-21H2,1H3
InChIKeyWCKROIJQMZBOEP-UHFFFAOYSA-N
XLogP6.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284
4-benzyl-3-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 4985670
1-methoxy-3-[(2-phenylphenyl)methyl]benzene
CID 150811208
1-(4-benzyl-5-methoxy-1,2,4-triazol-3-yl)-N-methylmethanamine
CID 83895262
4-benzyl-3-methoxy-5-methyl-1,2,4-triazole
CID 155312977
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3143498
9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
6-benzyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234092
2-[1-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 46821446
1-methoxy-2-[(4-phenylphenyl)methyl]benzene
CID 174370208
N,4-diethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-amine
CID 112596812

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole (CID 102243934) is 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole is COc1ccccc1-c1nnc(Cc2ccccc2-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole?
The InChIKey is WCKROIJQMZBOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c1-33-27-19-11-10-18-26(27)29-31-30-28(32(29)21-22-12-4-2-5-13-22)20-24-16-8-9-17-25(24)23-14-6-3-7-15-23/h2-19H,20-21H2,1H3.
What are the key properties of 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole?
4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole has a molecular weight of 431.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 102243934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).