N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C22H24FN5O3S — CID 24668487

IUPACN-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C22H24FN5O3S/c1-3-31-17-8-6-15(7-9-17)20-26-27-22(32)28(20)13-19(29)24-10-11-25-21(30)16-5-4-14(2)18(23)12-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,32)
InChIKeyPSZKQDLRGAKPTJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.00
Rot. Bonds9

About N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 24668487) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID24668487
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C22H24FN5O3S/c1-3-31-17-8-6-15(7-9-17)20-26-27-22(32)28(20)13-19(29)24-10-11-25-21(30)16-5-4-14(2)18(23)12-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,32)
InChIKeyPSZKQDLRGAKPTJ-UHFFFAOYSA-N
XLogP3.00
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572463
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide
CID 24538062
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538455
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide
CID 24552712
N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24548404
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 18149561
4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide
CID 25442692
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 24668487) is N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is PSZKQDLRGAKPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-3-31-17-8-6-15(7-9-17)20-26-27-22(32)28(20)13-19(29)24-10-11-25-21(30)16-5-4-14(2)18(23)12-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,32).
What are the key properties of N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 457.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 24668487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).