2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C22H20F2N6O2 — CID 23052486

IUPAC2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccc(/C=C/c2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C22H20F2N6O2/c1-32-18-6-2-16(3-7-18)4-9-21-26-15-30(28-21)12-22(31,11-29-14-25-13-27-29)19-8-5-17(23)10-20(19)24/h2-10,13-15,31H,11-12H2,1H3/b9-4+
InChIKeyKBUOKUCLBQKINX-RUDMXATFSA-N
MW438.44 g/mol
LogP2.91
Rot. Bonds8

About 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 23052486) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID23052486
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccc(/C=C/c2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C22H20F2N6O2/c1-32-18-6-2-16(3-7-18)4-9-21-26-15-30(28-21)12-22(31,11-29-14-25-13-27-29)19-8-5-17(23)10-20(19)24/h2-10,13-15,31H,11-12H2,1H3/b9-4+
InChIKeyKBUOKUCLBQKINX-RUDMXATFSA-N
XLogP2.91
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 23052486) is 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is COc1ccc(/C=C/c2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is KBUOKUCLBQKINX-RUDMXATFSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-32-18-6-2-16(3-7-18)4-9-21-26-15-30(28-21)12-22(31,11-29-14-25-13-27-29)19-8-5-17(23)10-20(19)24/h2-10,13-15,31H,11-12H2,1H3/b9-4+.
What are the key properties of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 438.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 23052486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).