1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole

C19H20ClN3O — CID 164617329

IUPAC1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole
SMILESCc1ccc(C(C)C)c(OCc2cn(-c3ccccc3Cl)nn2)c1
InChIInChI=1S/C19H20ClN3O/c1-13(2)16-9-8-14(3)10-19(16)24-12-15-11-23(22-21-15)18-7-5-4-6-17(18)20/h4-11,13H,12H2,1-3H3
InChIKeyPULINBJDGRZTOO-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.93
Rot. Bonds5

About 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole

1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole (PubChem CID 164617329) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole
PubChem CID164617329
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole
SMILESCc1ccc(C(C)C)c(OCc2cn(-c3ccccc3Cl)nn2)c1
InChIInChI=1S/C19H20ClN3O/c1-13(2)16-9-8-14(3)10-19(16)24-12-15-11-23(22-21-15)18-7-5-4-6-17(18)20/h4-11,13H,12H2,1-3H3
InChIKeyPULINBJDGRZTOO-UHFFFAOYSA-N
XLogP4.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole?
The IUPAC name of 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole (CID 164617329) is 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole?
The canonical SMILES for 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole is Cc1ccc(C(C)C)c(OCc2cn(-c3ccccc3Cl)nn2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole?
The InChIKey is PULINBJDGRZTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-13(2)16-9-8-14(3)10-19(16)24-12-15-11-23(22-21-15)18-7-5-4-6-17(18)20/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole?
1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole has a molecular weight of 341.84 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole is sourced from PubChem (CID 164617329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).