ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate

C25H28N4O3S — CID 55767996

IUPACethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CCCCC1
InChIInChI=1S/C25H28N4O3S/c1-2-32-23(31)25(16-10-5-11-17-25)26-21(30)18-33-24-28-27-22(19-12-6-3-7-13-19)29(24)20-14-8-4-9-15-20/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3,(H,26,30)
InChIKeyFALUVGLRCKOONO-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.41
Rot. Bonds8

About ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate

ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 55767996) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID55767996
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Nameethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CCCCC1
InChIInChI=1S/C25H28N4O3S/c1-2-32-23(31)25(16-10-5-11-17-25)26-21(30)18-33-24-28-27-22(19-12-6-3-7-13-19)29(24)20-14-8-4-9-15-20/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3,(H,26,30)
InChIKeyFALUVGLRCKOONO-UHFFFAOYSA-N
XLogP4.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 43004410
N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980248
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 37357936
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 40670280
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46269967
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30285041
ethyl 1-[(2,2-diphenylacetyl)amino]cyclohexane-1-carboxylate
CID 60556789
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
ethyl 2-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2623132

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate (CID 55767996) is ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CCCCC1.
What is the InChIKey of ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is FALUVGLRCKOONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-2-32-23(31)25(16-10-5-11-17-25)26-21(30)18-33-24-28-27-22(19-12-6-3-7-13-19)29(24)20-14-8-4-9-15-20/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3,(H,26,30).
What are the key properties of ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55767996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).