5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole

C19H18BrCl2N3O — CID 66704069

IUPAC5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1Br
InChIInChI=1S/C19H18BrCl2N3O/c1-11(2)18-17(10-26-13-7-8-14(20)12(3)9-13)25(24-23-18)19-15(21)5-4-6-16(19)22/h4-9,11H,10H2,1-3H3
InChIKeyVZSSMDHNICMIIA-UHFFFAOYSA-N
MW455.18 g/mol
LogP6.35
Rot. Bonds5

About 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole

5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole (PubChem CID 66704069) has the molecular formula C19H18BrCl2N3O and a molecular weight of 455.18 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
PubChem CID66704069
Molecular FormulaC19H18BrCl2N3O
Molecular Weight455.18 g/mol
Exact Mass453.00
IUPAC Name5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1Br
InChIInChI=1S/C19H18BrCl2N3O/c1-11(2)18-17(10-26-13-7-8-14(20)12(3)9-13)25(24-23-18)19-15(21)5-4-6-16(19)22/h4-9,11H,10H2,1-3H3
InChIKeyVZSSMDHNICMIIA-UHFFFAOYSA-N
XLogP6.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.18
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
The IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole (CID 66704069) is 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole.
What is the SMILES notation for 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
The canonical SMILES for 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole is Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
The InChIKey is VZSSMDHNICMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N3O/c1-11(2)18-17(10-26-13-7-8-14(20)12(3)9-13)25(24-23-18)19-15(21)5-4-6-16(19)22/h4-9,11H,10H2,1-3H3.
What are the key properties of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole has a molecular weight of 455.18 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole is sourced from PubChem (CID 66704069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).