3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C23H18N4O4S — CID 2237150

IUPAC3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N4O4S/c28-19-12-5-4-11-18(19)21-25-26-23(27(21)17-9-2-1-3-10-17)32-14-20(29)24-16-8-6-7-15(13-16)22(30)31/h1-13,28H,14H2,(H,24,29)(H,30,31)
InChIKeyPOMJUSKKHDVFQZ-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.07
Rot. Bonds7

About 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2237150) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID2237150
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N4O4S/c28-19-12-5-4-11-18(19)21-25-26-23(27(21)17-9-2-1-3-10-17)32-14-20(29)24-16-8-6-7-15(13-16)22(30)31/h1-13,28H,14H2,(H,24,29)(H,30,31)
InChIKeyPOMJUSKKHDVFQZ-UHFFFAOYSA-N
XLogP4.07
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 2237150) is 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is POMJUSKKHDVFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-19-12-5-4-11-18(19)21-25-26-23(27(21)17-9-2-1-3-10-17)32-14-20(29)24-16-8-6-7-15(13-16)22(30)31/h1-13,28H,14H2,(H,24,29)(H,30,31).
What are the key properties of 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 446.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2237150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).