2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H25FN4O3S — CID 3454743

IUPAC2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCCOc1ccc(OC)cc1
InChIInChI=1S/C23H25FN4O3S/c1-3-14-28-21(12-13-25-22(29)19-6-4-5-7-20(19)24)26-27-23(28)32-16-15-31-18-10-8-17(30-2)9-11-18/h3-11H,1,12-16H2,2H3,(H,25,29)
InChIKeyJWBOLHCWCGADLX-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.76
Rot. Bonds12

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

2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3454743) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID3454743
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCCOc1ccc(OC)cc1
InChIInChI=1S/C23H25FN4O3S/c1-3-14-28-21(12-13-25-22(29)19-6-4-5-7-20(19)24)26-27-23(28)32-16-15-31-18-10-8-17(30-2)9-11-18/h3-11H,1,12-16H2,2H3,(H,25,29)
InChIKeyJWBOLHCWCGADLX-UHFFFAOYSA-N
XLogP3.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 4020088
4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3574581
N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2212766
4-fluoro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2978660
N-[2-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 5015830
2-fluoro-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3291378
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4033593
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3302207
2-fluoro-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2203295
2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262973
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3490040

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3454743) is 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-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-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCCOc1ccc(OC)cc1.
What is the InChIKey of 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is JWBOLHCWCGADLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-3-14-28-21(12-13-25-22(29)19-6-4-5-7-20(19)24)26-27-23(28)32-16-15-31-18-10-8-17(30-2)9-11-18/h3-11H,1,12-16H2,2H3,(H,25,29).
What are the key properties of 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 456.54 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3454743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).