3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid

C23H24N4O5S2 — CID 23407780

IUPAC3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H24N4O5S2/c1-4-12-27-20(14-34(31,32)19-10-8-15(2)9-11-19)25-26-23(27)33-16(3)21(28)24-18-7-5-6-17(13-18)22(29)30/h4-11,13,16H,1,12,14H2,2-3H3,(H,24,28)(H,29,30)
InChIKeyKYXKQGQJJCSKTA-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.56
Rot. Bonds10

About 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid

3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 23407780) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
PubChem CID23407780
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H24N4O5S2/c1-4-12-27-20(14-34(31,32)19-10-8-15(2)9-11-19)25-26-23(27)33-16(3)21(28)24-18-7-5-6-17(13-18)22(29)30/h4-11,13,16H,1,12,14H2,2-3H3,(H,24,28)(H,29,30)
InChIKeyKYXKQGQJJCSKTA-UHFFFAOYSA-N
XLogP3.56
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407797
N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407779
ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate
CID 23407819
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407783
methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407614
(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168600
N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013784
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 23406743
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710
N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 23407712
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 23407634

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid (CID 23407780) is 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is KYXKQGQJJCSKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-4-12-27-20(14-34(31,32)19-10-8-15(2)9-11-19)25-26-23(27)33-16(3)21(28)24-18-7-5-6-17(13-18)22(29)30/h4-11,13,16H,1,12,14H2,2-3H3,(H,24,28)(H,29,30).
What are the key properties of 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 500.60 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23407780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).