1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole

C22H19N3O — CID 14594102

IUPAC1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole
SMILESc1ccc(COC(c2ccccc2)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C22H19N3O/c1-3-7-18(8-4-1)15-26-22(19-9-5-2-6-10-19)20-11-13-21(14-12-20)25-17-23-16-24-25/h1-14,16-17,22H,15H2
InChIKeyIWKODAJJNPQDDG-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.57
Rot. Bonds6

About 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole

1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole (PubChem CID 14594102) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole
PubChem CID14594102
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole
SMILESc1ccc(COC(c2ccccc2)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C22H19N3O/c1-3-7-18(8-4-1)15-26-22(19-9-5-2-6-10-19)20-11-13-21(14-12-20)25-17-23-16-24-25/h1-14,16-17,22H,15H2
InChIKeyIWKODAJJNPQDDG-UHFFFAOYSA-N
XLogP4.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole (CID 14594102) is 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole is c1ccc(COC(c2ccccc2)c2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole?
The InChIKey is IWKODAJJNPQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-3-7-18(8-4-1)15-26-22(19-9-5-2-6-10-19)20-11-13-21(14-12-20)25-17-23-16-24-25/h1-14,16-17,22H,15H2.
What are the key properties of 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole?
1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole has a molecular weight of 341.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[phenyl(phenylmethoxy)methyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 14594102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).