2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol

C23H19Cl2N3O2 — CID 70595886

IUPAC2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(O)(c1ccc(Cl)cc1)C(Oc1ccc(-c2ccc(Cl)cc2)cc1)n1cncn1
InChIInChI=1S/C23H19Cl2N3O2/c1-23(29,18-6-10-20(25)11-7-18)22(28-15-26-14-27-28)30-21-12-4-17(5-13-21)16-2-8-19(24)9-3-16/h2-15,22,29H,1H3
InChIKeyKUQKKCLWWLNGDJ-UHFFFAOYSA-N
MW440.33 g/mol
LogP5.74
Rot. Bonds6

About 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol

2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 70595886) has the molecular formula C23H19Cl2N3O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID70595886
Molecular FormulaC23H19Cl2N3O2
Molecular Weight440.33 g/mol
Exact Mass439.09
IUPAC Name2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(O)(c1ccc(Cl)cc1)C(Oc1ccc(-c2ccc(Cl)cc2)cc1)n1cncn1
InChIInChI=1S/C23H19Cl2N3O2/c1-23(29,18-6-10-20(25)11-7-18)22(28-15-26-14-27-28)30-21-12-4-17(5-13-21)16-2-8-19(24)9-3-16/h2-15,22,29H,1H3
InChIKeyKUQKKCLWWLNGDJ-UHFFFAOYSA-N
XLogP5.74
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol (CID 70595886) is 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol is CC(O)(c1ccc(Cl)cc1)C(Oc1ccc(-c2ccc(Cl)cc2)cc1)n1cncn1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is KUQKKCLWWLNGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2/c1-23(29,18-6-10-20(25)11-7-18)22(28-15-26-14-27-28)30-21-12-4-17(5-13-21)16-2-8-19(24)9-3-16/h2-15,22,29H,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol?
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 440.33 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 70595886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).