ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C24H24F2N4O3S — CID 3400231

IUPACethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H24F2N4O3S/c1-2-33-23(32)17-10-12-29(13-11-17)21(31)15-34-24-28-27-22(16-6-4-3-5-7-16)30(24)20-9-8-18(25)14-19(20)26/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyBDRHAYQXBURBOL-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.11
Rot. Bonds7

About ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 3400231) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID3400231
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC Nameethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H24F2N4O3S/c1-2-33-23(32)17-10-12-29(13-11-17)21(31)15-34-24-28-27-22(16-6-4-3-5-7-16)30(24)20-9-8-18(25)14-19(20)26/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyBDRHAYQXBURBOL-UHFFFAOYSA-N
XLogP4.11
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2588962
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4801493
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3913682
ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 27763295
ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
CID 42742607
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2161843
1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2418926
N-(tert-butylcarbamoyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2420013
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55318266
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2703862

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 3400231) is ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is BDRHAYQXBURBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-2-33-23(32)17-10-12-29(13-11-17)21(31)15-34-24-28-27-22(16-6-4-3-5-7-16)30(24)20-9-8-18(25)14-19(20)26/h3-9,14,17H,2,10-13,15H2,1H3.
What are the key properties of ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 486.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 3400231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).