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

C22H22N8O3S — CID 2712058

IUPACmethyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C22H22N8O3S/c1-3-29-18(13-30-27-20(25-28-30)15-9-5-4-6-10-15)24-26-22(29)34-14-19(31)23-17-12-8-7-11-16(17)21(32)33-2/h4-12H,3,13-14H2,1-2H3,(H,23,31)
InChIKeyWMJUHRXAAINVJX-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.52
Rot. Bonds9

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

methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2712058) has the molecular formula C22H22N8O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2712058
Molecular FormulaC22H22N8O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Namemethyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C22H22N8O3S/c1-3-29-18(13-30-27-20(25-28-30)15-9-5-4-6-10-15)24-26-22(29)34-14-19(31)23-17-12-8-7-11-16(17)21(32)33-2/h4-12H,3,13-14H2,1-2H3,(H,23,31)
InChIKeyWMJUHRXAAINVJX-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[2-[[4-ethyl-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

2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1167917
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 649024
methyl 2-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 137058436
methyl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7731009
methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359791
N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5298799
ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2219279
methyl 2-[[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2388283
methyl 2-[[2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4989032
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17137075
ethyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3170273
N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 979787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2712058) is methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is WMJUHRXAAINVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3S/c1-3-29-18(13-30-27-20(25-28-30)15-9-5-4-6-10-15)24-26-22(29)34-14-19(31)23-17-12-8-7-11-16(17)21(32)33-2/h4-12H,3,13-14H2,1-2H3,(H,23,31).
What are the key properties of methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-ethyl-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 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2712058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).