1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole

C19H20FN3OS — CID 640735

IUPAC1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole
SMILESCCC[S@@](=O)C/C(C)=C(\c1ccc(F)cc1)n1nnc2ccccc21
InChIInChI=1S/C19H20FN3OS/c1-3-12-25(24)13-14(2)19(15-8-10-16(20)11-9-15)23-18-7-5-4-6-17(18)21-22-23/h4-11H,3,12-13H2,1-2H3/b19-14+/t25-/m1/s1
InChIKeyPLQVUCSDWHPARJ-KOFSXRQESA-N
MW357.45 g/mol
LogP4.01
Rot. Bonds6

About 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole

1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole (PubChem CID 640735) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole
PubChem CID640735
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole
SMILESCCC[S@@](=O)C/C(C)=C(\c1ccc(F)cc1)n1nnc2ccccc21
InChIInChI=1S/C19H20FN3OS/c1-3-12-25(24)13-14(2)19(15-8-10-16(20)11-9-15)23-18-7-5-4-6-17(18)21-22-23/h4-11H,3,12-13H2,1-2H3/b19-14+/t25-/m1/s1
InChIKeyPLQVUCSDWHPARJ-KOFSXRQESA-N
XLogP4.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole?
The IUPAC name of 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole (CID 640735) is 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole.
What is the SMILES notation for 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole?
The canonical SMILES for 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole is CCC[S@@](=O)C/C(C)=C(\c1ccc(F)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole?
The InChIKey is PLQVUCSDWHPARJ-KOFSXRQESA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-3-12-25(24)13-14(2)19(15-8-10-16(20)11-9-15)23-18-7-5-4-6-17(18)21-22-23/h4-11H,3,12-13H2,1-2H3/b19-14+/t25-/m1/s1.
What are the key properties of 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole?
1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole has a molecular weight of 357.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole is sourced from PubChem (CID 640735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).