2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol

C21H15Cl2N3O2 — CID 71733292

IUPAC2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol
SMILESOc1cc(Cn2cc(-c3ccccc3)nn2)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2N3O2/c22-16-7-9-20(17(23)11-16)28-21-8-6-14(10-19(21)27)12-26-13-18(24-25-26)15-4-2-1-3-5-15/h1-11,13,27H,12H2
InChIKeyPIKLQQNIQNSQMF-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.80
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol

2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol (PubChem CID 71733292) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol
PubChem CID71733292
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol
SMILESOc1cc(Cn2cc(-c3ccccc3)nn2)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2N3O2/c22-16-7-9-20(17(23)11-16)28-21-8-6-14(10-19(21)27)12-26-13-18(24-25-26)15-4-2-1-3-5-15/h1-11,13,27H,12H2
InChIKeyPIKLQQNIQNSQMF-UHFFFAOYSA-N
XLogP5.80
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
CID 23656591
2-(2,4-dichlorophenoxy)-5-ethylphenol
CID 25023958
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
CID 143877814
5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyrimidine
CID 147598461
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
5-butyl-2-(2,4-dichlorophenoxy)phenol
CID 25023960
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol?
The IUPAC name of 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol (CID 71733292) is 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol is Oc1cc(Cn2cc(-c3ccccc3)nn2)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol?
The InChIKey is PIKLQQNIQNSQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c22-16-7-9-20(17(23)11-16)28-21-8-6-14(10-19(21)27)12-26-13-18(24-25-26)15-4-2-1-3-5-15/h1-11,13,27H,12H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol?
2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol has a molecular weight of 412.28 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol is sourced from PubChem (CID 71733292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).