3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole

C22H19N3O — CID 56718471

IUPAC3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2cnnc2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O/c1-26-20-14-12-19(13-15-20)25-16-23-24-22(25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,21H,1H3
InChIKeyCBBPRJFWZLVDFO-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.46
Rot. Bonds5

About 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole

3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 56718471) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID56718471
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2cnnc2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O/c1-26-20-14-12-19(13-15-20)25-16-23-24-22(25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,21H,1H3
InChIKeyCBBPRJFWZLVDFO-UHFFFAOYSA-N
XLogP4.46
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole (CID 56718471) is 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2cnnc2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is CBBPRJFWZLVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-26-20-14-12-19(13-15-20)25-16-23-24-22(25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,21H,1H3.
What are the key properties of 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole?
3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 341.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 56718471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).