(E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol

C19H16F3N3O — CID 67713592

IUPAC(E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol
SMILESC/C(=C\c1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F3N3O/c1-12(8-13-2-4-14(20)5-3-13)19(26,10-16-11-23-25-24-16)17-7-6-15(21)9-18(17)22/h2-9,11,26H,10H2,1H3,(H,23,24,25)/b12-8+
InChIKeyAEXPTZKDGZFKMV-XYOKQWHBSA-N
MW359.35 g/mol
LogP3.76
Rot. Bonds5

About (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol

(E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol (PubChem CID 67713592) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol
PubChem CID67713592
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name(E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol
SMILESC/C(=C\c1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F3N3O/c1-12(8-13-2-4-14(20)5-3-13)19(26,10-16-11-23-25-24-16)17-7-6-15(21)9-18(17)22/h2-9,11,26H,10H2,1H3,(H,23,24,25)/b12-8+
InChIKeyAEXPTZKDGZFKMV-XYOKQWHBSA-N
XLogP3.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol (CID 67713592) is (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol is C/C(=C\c1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F.
What is the InChIKey of (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
The InChIKey is AEXPTZKDGZFKMV-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H16F3N3O/c1-12(8-13-2-4-14(20)5-3-13)19(26,10-16-11-23-25-24-16)17-7-6-15(21)9-18(17)22/h2-9,11,26H,10H2,1H3,(H,23,24,25)/b12-8+.
What are the key properties of (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
(E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol has a molecular weight of 359.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol is sourced from PubChem (CID 67713592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).