(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol

C23H18ClN3O2 — CID 10982318

IUPAC(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
SMILESOC(/C(=C\c1cccc(Oc2ccccc2)c1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2/c24-19-11-9-18(10-12-19)23(28)22(27-16-25-15-26-27)14-17-5-4-8-21(13-17)29-20-6-2-1-3-7-20/h1-16,23,28H/b22-14+
InChIKeyTZNBAJGFXWEIDF-HYARGMPZSA-N
MW403.87 g/mol
LogP5.46
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol

(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol (PubChem CID 10982318) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
PubChem CID10982318
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
SMILESOC(/C(=C\c1cccc(Oc2ccccc2)c1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2/c24-19-11-9-18(10-12-19)23(28)22(27-16-25-15-26-27)14-17-5-4-8-21(13-17)29-20-6-2-1-3-7-20/h1-16,23,28H/b22-14+
InChIKeyTZNBAJGFXWEIDF-HYARGMPZSA-N
XLogP5.46
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol (CID 10982318) is (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol is OC(/C(=C\c1cccc(Oc2ccccc2)c1)n1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
The InChIKey is TZNBAJGFXWEIDF-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c24-19-11-9-18(10-12-19)23(28)22(27-16-25-15-26-27)14-17-5-4-8-21(13-17)29-20-6-2-1-3-7-20/h1-16,23,28H/b22-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol has a molecular weight of 403.87 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol is sourced from PubChem (CID 10982318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).