3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C21H22N4O4S — CID 1303882

IUPAC3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H22N4O4S/c1-3-25-18(12-29-17-9-4-6-14(2)10-17)23-24-21(25)30-13-19(26)22-16-8-5-7-15(11-16)20(27)28/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyFFNMJQUQMUHELR-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.61
Rot. Bonds9

About 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1303882) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID1303882
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H22N4O4S/c1-3-25-18(12-29-17-9-4-6-14(2)10-17)23-24-21(25)30-13-19(26)22-16-8-5-7-15(11-16)20(27)28/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyFFNMJQUQMUHELR-UHFFFAOYSA-N
XLogP3.61
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 1303882) is 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is FFNMJQUQMUHELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-25-18(12-29-17-9-4-6-14(2)10-17)23-24-21(25)30-13-19(26)22-16-8-5-7-15(11-16)20(27)28/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 426.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1303882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).