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

C23H19ClF2N4O — CID 67879733

IUPAC1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1ccc(C=Cc2ccccc2Cl)c1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N4O/c24-21-4-2-1-3-18(21)6-5-17-9-10-29(12-17)13-23(31,14-30-16-27-15-28-30)20-8-7-19(25)11-22(20)26/h1-12,15-16,31H,13-14H2
InChIKeyVGHXHBVIMNTAMK-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.77
Rot. Bonds7

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

1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 67879733) has the molecular formula C23H19ClF2N4O and a molecular weight of 440.88 g/mol. Its IUPAC name is 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID67879733
Molecular FormulaC23H19ClF2N4O
Molecular Weight440.88 g/mol
Exact Mass440.12
IUPAC Name1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1ccc(C=Cc2ccccc2Cl)c1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N4O/c24-21-4-2-1-3-18(21)6-5-17-9-10-29(12-17)13-23(31,14-30-16-27-15-28-30)20-8-7-19(25)11-22(20)26/h1-12,15-16,31H,13-14H2
InChIKeyVGHXHBVIMNTAMK-UHFFFAOYSA-N
XLogP4.77
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)-1-[3-[2-(4-phenylphenyl)ethenyl]pyrrol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 67879726
N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide
CID 67879661
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 6479275
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol
CID 135970796
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate
CID 10739801
2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175009522

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 67879733) is 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1ccc(C=Cc2ccccc2Cl)c1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is VGHXHBVIMNTAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O/c24-21-4-2-1-3-18(21)6-5-17-9-10-29(12-17)13-23(31,14-30-16-27-15-28-30)20-8-7-19(25)11-22(20)26/h1-12,15-16,31H,13-14H2.
What are the key properties of 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 440.88 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 67879733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).