1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole

C21H15Cl2N3O — CID 2805131

IUPAC1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole
SMILESCc1c(-c2ccccc2)nnn1-c1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2N3O/c1-14-21(15-7-3-2-4-8-15)24-25-26(14)18-9-5-6-10-20(18)27-19-12-11-16(22)13-17(19)23/h2-13H,1H3
InChIKeyPJOGKHSJWPBHGL-UHFFFAOYSA-N
MW396.28 g/mol
LogP6.34
Rot. Bonds4

About 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole

1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole (PubChem CID 2805131) has the molecular formula C21H15Cl2N3O and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole
PubChem CID2805131
Molecular FormulaC21H15Cl2N3O
Molecular Weight396.28 g/mol
Exact Mass395.06
IUPAC Name1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole
SMILESCc1c(-c2ccccc2)nnn1-c1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2N3O/c1-14-21(15-7-3-2-4-8-15)24-25-26(14)18-9-5-6-10-20(18)27-19-12-11-16(22)13-17(19)23/h2-13H,1H3
InChIKeyPJOGKHSJWPBHGL-UHFFFAOYSA-N
XLogP6.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole (CID 2805131) is 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole is Cc1c(-c2ccccc2)nnn1-c1ccccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole?
The InChIKey is PJOGKHSJWPBHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O/c1-14-21(15-7-3-2-4-8-15)24-25-26(14)18-9-5-6-10-20(18)27-19-12-11-16(22)13-17(19)23/h2-13H,1H3.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole?
1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole has a molecular weight of 396.28 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-methyl-4-phenyltriazole is sourced from PubChem (CID 2805131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).