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

C21H23FN4O3S — CID 2966658

IUPAC2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(OCCSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)cc1
InChIInChI=1S/C21H23FN4O3S/c1-14(23-20(27)17-6-4-5-7-18(17)22)19-24-25-21(26(19)2)30-13-12-29-16-10-8-15(28-3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyJYTQTKUGXBYSDU-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.62
Rot. Bonds9

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

2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2966658) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2966658
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(OCCSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)cc1
InChIInChI=1S/C21H23FN4O3S/c1-14(23-20(27)17-6-4-5-7-18(17)22)19-24-25-21(26(19)2)30-13-12-29-16-10-8-15(28-3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyJYTQTKUGXBYSDU-UHFFFAOYSA-N
XLogP3.62
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide 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-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 45247184
Triazole 1d
CID 121237837
Triazole 1e
CID 121237838
Triazole 1b
CID 121237835
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
Triazole 1f
CID 121237839
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
Methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159405
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2966658) is 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1ccc(OCCSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)cc1.
What is the InChIKey of 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is JYTQTKUGXBYSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-14(23-20(27)17-6-4-5-7-18(17)22)19-24-25-21(26(19)2)30-13-12-29-16-10-8-15(28-3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,27).
What are the key properties of 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 430.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2966658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).