2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C35H31F4N10O2S2+ — CID 123327977

IUPAC2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC[n+]1c(SCC(=O)Nc2ccccc2)nn(CCn2c(SCC(=O)Nc3ccccc3)nnc2-c2ccnc(F)c2)c1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C35H30F4N10O2S2/c1-2-47-32(24-14-15-40-27(19-24)35(37,38)39)49(46-34(47)53-22-30(51)43-26-11-7-4-8-12-26)18-17-48-31(23-13-16-41-28(36)20-23)44-45-33(48)52-21-29(50)42-25-9-5-3-6-10-25/h3-16,19-20H,2,17-18,21-22H2,1H3,(H-,42,43,50,51)/p+1
InChIKeyJDAXRPKKPDNUSD-UHFFFAOYSA-O
MW763.83 g/mol
LogP6.23
Rot. Bonds14

About 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 123327977) has the molecular formula C35H31F4N10O2S2+ and a molecular weight of 763.83 g/mol. Its IUPAC name is 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID123327977
Molecular FormulaC35H31F4N10O2S2+
Molecular Weight763.83 g/mol
Exact Mass763.20
IUPAC Name2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC[n+]1c(SCC(=O)Nc2ccccc2)nn(CCn2c(SCC(=O)Nc3ccccc3)nnc2-c2ccnc(F)c2)c1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C35H30F4N10O2S2/c1-2-47-32(24-14-15-40-27(19-24)35(37,38)39)49(46-34(47)53-22-30(51)43-26-11-7-4-8-12-26)18-17-48-31(23-13-16-41-28(36)20-23)44-45-33(48)52-21-29(50)42-25-9-5-3-6-10-25/h3-16,19-20H,2,17-18,21-22H2,1H3,(H-,42,43,50,51)/p+1
InChIKeyJDAXRPKKPDNUSD-UHFFFAOYSA-O
XLogP6.23
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.83
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2,4-Dimethylphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5307604
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
2-{[4-ethyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[4-(4-fluorophenyl)piperazino]-1-ethanone
CID 663952
1-(4-fluorophenyl)-4-({[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)piperazine
CID 2945688
N-(3-fluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 714819
2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(pyridin-2-yl)acetamide
CID 661656
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[4-propyl-5-(2-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide
CID 651558
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 653595
2-(4-Cyclohexyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 654419
N-(4-ethylphenyl)-2-{[4-methyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 663353

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 123327977) is 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC[n+]1c(SCC(=O)Nc2ccccc2)nn(CCn2c(SCC(=O)Nc3ccccc3)nnc2-c2ccnc(F)c2)c1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is JDAXRPKKPDNUSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H30F4N10O2S2/c1-2-47-32(24-14-15-40-27(19-24)35(37,38)39)49(46-34(47)53-22-30(51)43-26-11-7-4-8-12-26)18-17-48-31(23-13-16-41-28(36)20-23)44-45-33(48)52-21-29(50)42-25-9-5-3-6-10-25/h3-16,19-20H,2,17-18,21-22H2,1H3,(H-,42,43,50,51)/p+1.
What are the key properties of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 763.83 g/mol, XLogP of 6.23, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 123327977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).