ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H20ClN7O3S — CID 4905894

IUPACethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1
InChIInChI=1S/C22H20ClN7O3S/c1-2-33-21(32)14-5-9-16(10-6-14)25-19(31)12-34-22-29-28-20(30(22)24)18-11-17(26-27-18)13-3-7-15(23)8-4-13/h3-11H,2,12,24H2,1H3,(H,25,31)(H,26,27)
InChIKeyYCICXRMOFKNQDB-UHFFFAOYSA-N
MW497.97 g/mol
LogP3.61
Rot. Bonds8

About ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4905894) has the molecular formula C22H20ClN7O3S and a molecular weight of 497.97 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4905894
Molecular FormulaC22H20ClN7O3S
Molecular Weight497.97 g/mol
Exact Mass497.10
IUPAC Nameethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1
InChIInChI=1S/C22H20ClN7O3S/c1-2-33-21(32)14-5-9-16(10-6-14)25-19(31)12-34-22-29-28-20(30(22)24)18-11-17(26-27-18)13-3-7-15(23)8-4-13/h3-11H,2,12,24H2,1H3,(H,25,31)(H,26,27)
InChIKeyYCICXRMOFKNQDB-UHFFFAOYSA-N
XLogP3.61
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4974090
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 4906358
N-(4-acetamidophenyl)-2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4905203
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 4909725
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4906443
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4909548
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4974469
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4974004
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4899806
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 4908359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4905894) is ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YCICXRMOFKNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3S/c1-2-33-21(32)14-5-9-16(10-6-14)25-19(31)12-34-22-29-28-20(30(22)24)18-11-17(26-27-18)13-3-7-15(23)8-4-13/h3-11H,2,12,24H2,1H3,(H,25,31)(H,26,27).
What are the key properties of ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 497.97 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4905894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).