2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H24FN5O3S — CID 2976094

IUPAC2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H24FN5O3S/c1-3-14-29-20(12-13-25-22(31)18-6-4-5-7-19(18)24)27-28-23(29)33-15-21(30)26-16-8-10-17(32-2)11-9-16/h3-11H,1,12-15H2,2H3,(H,25,31)(H,26,30)
InChIKeyIESHSPRPHQSQDW-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.32
Rot. Bonds11

About 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2976094) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2976094
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H24FN5O3S/c1-3-14-29-20(12-13-25-22(31)18-6-4-5-7-19(18)24)27-28-23(29)33-15-21(30)26-16-8-10-17(32-2)11-9-16/h3-11H,1,12-15H2,2H3,(H,25,31)(H,26,30)
InChIKeyIESHSPRPHQSQDW-UHFFFAOYSA-N
XLogP3.32
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2976094) is 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is IESHSPRPHQSQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-3-14-29-20(12-13-25-22(31)18-6-4-5-7-19(18)24)27-28-23(29)33-15-21(30)26-16-8-10-17(32-2)11-9-16/h3-11H,1,12-15H2,2H3,(H,25,31)(H,26,30).
What are the key properties of 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 469.54 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2976094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).