1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole

C20H20FN3S — CID 166670823

IUPAC1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole
SMILESC=CCC(C)C(=C)c1ccc(SC)c(-n2nnc3ccccc32)c1F
InChIInChI=1S/C20H20FN3S/c1-5-8-13(2)14(3)15-11-12-18(25-4)20(19(15)21)24-17-10-7-6-9-16(17)22-23-24/h5-7,9-13H,1,3,8H2,2,4H3
InChIKeyNMZLKGDXSDLKLR-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.51
Rot. Bonds6

About 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole

1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole (PubChem CID 166670823) has the molecular formula C20H20FN3S and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole.

Molecular Properties

Compound Name1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole
PubChem CID166670823
Molecular FormulaC20H20FN3S
Molecular Weight353.47 g/mol
Exact Mass353.14
IUPAC Name1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole
SMILESC=CCC(C)C(=C)c1ccc(SC)c(-n2nnc3ccccc32)c1F
InChIInChI=1S/C20H20FN3S/c1-5-8-13(2)14(3)15-11-12-18(25-4)20(19(15)21)24-17-10-7-6-9-16(17)22-23-24/h5-7,9-13H,1,3,8H2,2,4H3
InChIKeyNMZLKGDXSDLKLR-UHFFFAOYSA-N
XLogP5.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole?
The IUPAC name of 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole (CID 166670823) is 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole.
What is the SMILES notation for 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole?
The canonical SMILES for 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole is C=CCC(C)C(=C)c1ccc(SC)c(-n2nnc3ccccc32)c1F.
What is the InChIKey of 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole?
The InChIKey is NMZLKGDXSDLKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3S/c1-5-8-13(2)14(3)15-11-12-18(25-4)20(19(15)21)24-17-10-7-6-9-16(17)22-23-24/h5-7,9-13H,1,3,8H2,2,4H3.
What are the key properties of 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole?
1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole has a molecular weight of 353.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole is sourced from PubChem (CID 166670823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).