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

C22H22N8O3S — CID 2219279

IUPACethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2C)cc1
InChIInChI=1S/C22H22N8O3S/c1-3-33-21(32)16-9-11-17(12-10-16)23-19(31)14-34-22-26-24-18(29(22)2)13-30-27-20(25-28-30)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,23,31)
InChIKeyGDNDTCXXCUIIJP-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.42
Rot. Bonds9

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

ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2219279) has the molecular formula C22H22N8O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2219279
Molecular FormulaC22H22N8O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Nameethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2C)cc1
InChIInChI=1S/C22H22N8O3S/c1-3-33-21(32)16-9-11-17(12-10-16)23-19(31)14-34-22-26-24-18(29(22)2)13-30-27-20(25-28-30)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,23,31)
InChIKeyGDNDTCXXCUIIJP-UHFFFAOYSA-N
XLogP2.42
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4211880
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1293102
ethyl 4-[[2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2948322
ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862
ethyl 4-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17269504
ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4014630
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
ethyl 4-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19643359
ethyl 4-[[2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 19716857
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2712058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2219279) is ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is GDNDTCXXCUIIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3S/c1-3-33-21(32)16-9-11-17(12-10-16)23-19(31)14-34-22-26-24-18(29(22)2)13-30-27-20(25-28-30)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,23,31).
What are the key properties of ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 478.54 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2219279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).