(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide

C22H22FN5O3S — CID 160694648

IUPAC(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(S(=O)(=O)N4CC(F)C4)cc3)n2)c1
InChIInChI=1S/C22H22FN5O3S/c1-14-7-15(2)9-17(8-14)22-25-13-27(26-22)12-20(21(24)29)16-3-5-19(6-4-16)32(30,31)28-10-18(23)11-28/h3-9,12-13,18H,10-11H2,1-2H3,(H2,24,29)/b20-12+
InChIKeyRPVNYNYHDFKALU-UDWIEESQSA-N
MW455.52 g/mol
LogP2.39
Rot. Bonds6

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 160694648) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID160694648
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(S(=O)(=O)N4CC(F)C4)cc3)n2)c1
InChIInChI=1S/C22H22FN5O3S/c1-14-7-15(2)9-17(8-14)22-25-13-27(26-22)12-20(21(24)29)16-3-5-19(6-4-16)32(30,31)28-10-18(23)11-28/h3-9,12-13,18H,10-11H2,1-2H3,(H2,24,29)/b20-12+
InChIKeyRPVNYNYHDFKALU-UDWIEESQSA-N
XLogP2.39
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 160694648) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide is Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(S(=O)(=O)N4CC(F)C4)cc3)n2)c1.
What is the InChIKey of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is RPVNYNYHDFKALU-UDWIEESQSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-14-7-15(2)9-17(8-14)22-25-13-27(26-22)12-20(21(24)29)16-3-5-19(6-4-16)32(30,31)28-10-18(23)11-28/h3-9,12-13,18H,10-11H2,1-2H3,(H2,24,29)/b20-12+.
What are the key properties of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 455.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 160694648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).