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

C25H26N6O3S — CID 53127809

IUPACethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cn(C)nc2-c2ccc(C)cc2)n1C
InChIInChI=1S/C25H26N6O3S/c1-5-34-24(33)18-8-6-7-9-20(18)26-21(32)15-35-25-28-27-23(31(25)4)19-14-30(3)29-22(19)17-12-10-16(2)11-13-17/h6-14H,5,15H2,1-4H3,(H,26,32)
InChIKeyBODNMGPXQPKZRB-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.10
Rot. Bonds8

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

ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 53127809) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID53127809
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Nameethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cn(C)nc2-c2ccc(C)cc2)n1C
InChIInChI=1S/C25H26N6O3S/c1-5-34-24(33)18-8-6-7-9-20(18)26-21(32)15-35-25-28-27-23(31(25)4)19-14-30(3)29-22(19)17-12-10-16(2)11-13-17/h6-14H,5,15H2,1-4H3,(H,26,32)
InChIKeyBODNMGPXQPKZRB-UHFFFAOYSA-N
XLogP4.10
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-ethoxyphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127952
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127787
2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127938
N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127800
N-benzyl-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127833
N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127836
ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40982404
methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7815738
N-(3-fluoro-4-methylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127805
ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 53127809) is ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cn(C)nc2-c2ccc(C)cc2)n1C.
What is the InChIKey of ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BODNMGPXQPKZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-5-34-24(33)18-8-6-7-9-20(18)26-21(32)15-35-25-28-27-23(31(25)4)19-14-30(3)29-22(19)17-12-10-16(2)11-13-17/h6-14H,5,15H2,1-4H3,(H,26,32).
What are the key properties of ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 490.59 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 53127809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).