N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

C24H25FN4O3S — CID 24523610

IUPACN-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(C(C)NC(C)=O)cc1
InChIInChI=1S/C24H25FN4O3S/c1-4-13-29-23(14-32-22-8-6-5-7-20(22)25)27-28-24(29)33-15-21(31)19-11-9-18(10-12-19)16(2)26-17(3)30/h4-12,16H,1,13-15H2,2-3H3,(H,26,30)
InChIKeyWASLBKYHTUWWRS-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.35
Rot. Bonds11

About N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (PubChem CID 24523610) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
PubChem CID24523610
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC NameN-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(C(C)NC(C)=O)cc1
InChIInChI=1S/C24H25FN4O3S/c1-4-13-29-23(14-32-22-8-6-5-7-20(22)25)27-28-24(29)33-15-21(31)19-11-9-18(10-12-19)16(2)26-17(3)30/h4-12,16H,1,13-15H2,2-3H3,(H,26,30)
InChIKeyWASLBKYHTUWWRS-UHFFFAOYSA-N
XLogP4.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25468103
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17305492
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17304950
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46674945
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418327
(2R)-N-(ethylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2529103
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071
1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 126361205
1-(4-bromophenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21379593
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2103485

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (CID 24523610) is N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(C(C)NC(C)=O)cc1.
What is the InChIKey of N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The InChIKey is WASLBKYHTUWWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-4-13-29-23(14-32-22-8-6-5-7-20(22)25)27-28-24(29)33-15-21(31)19-11-9-18(10-12-19)16(2)26-17(3)30/h4-12,16H,1,13-15H2,2-3H3,(H,26,30).
What are the key properties of N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide has a molecular weight of 468.55 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 24523610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).