N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25FN4O3S — CID 4019396

IUPACN-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C23H25FN4O3S/c1-5-10-28-21(13-31-19-9-6-15(2)11-20(19)30-4)26-27-23(28)32-14-22(29)25-18-12-17(24)8-7-16(18)3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,25,29)
InChIKeyJOMOFTHXKUTYFZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.54
Rot. Bonds10

About N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4019396) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4019396
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C23H25FN4O3S/c1-5-10-28-21(13-31-19-9-6-15(2)11-20(19)30-4)26-27-23(28)32-14-22(29)25-18-12-17(24)8-7-16(18)3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,25,29)
InChIKeyJOMOFTHXKUTYFZ-UHFFFAOYSA-N
XLogP4.54
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21379605
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126363043
2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126370513
N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361188
N-(4-bromophenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368823
N-(5-chloro-2-methylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4540219
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3647321
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 19213164
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21164173
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 19213329
N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126360787
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126356162

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4019396) is N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(F)ccc1C.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JOMOFTHXKUTYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-5-10-28-21(13-31-19-9-6-15(2)11-20(19)30-4)26-27-23(28)32-14-22(29)25-18-12-17(24)8-7-16(18)3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,25,29).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4019396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).