4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C22H20FN5O4S — CID 126359645

IUPAC4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESC=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20FN5O4S/c1-2-11-28-18(12-24-20(30)16-5-3-4-6-17(16)23)26-27-22(28)33-13-19(29)25-15-9-7-14(8-10-15)21(31)32/h2-10H,1,11-13H2,(H,24,30)(H,25,29)(H,31,32)
InChIKeyYWKNEAUZDOWOGL-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.96
Rot. Bonds10

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

4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 126359645) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID126359645
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESC=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20FN5O4S/c1-2-11-28-18(12-24-20(30)16-5-3-4-6-17(16)23)26-27-22(28)33-13-19(29)25-15-9-7-14(8-10-15)21(31)32/h2-10H,1,11-13H2,(H,24,30)(H,25,29)(H,31,32)
InChIKeyYWKNEAUZDOWOGL-UHFFFAOYSA-N
XLogP2.96
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262973
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126369913
N-[2-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 5015830
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126357819
2-fluoro-N-[[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358433
2-fluoro-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2203295
3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521861
4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 66521876
2-fluoro-N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360754
2-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356879
2-chloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126362500
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126354000

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 126359645) is 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is YWKNEAUZDOWOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-2-11-28-18(12-24-20(30)16-5-3-4-6-17(16)23)26-27-22(28)33-13-19(29)25-15-9-7-14(8-10-15)21(31)32/h2-10H,1,11-13H2,(H,24,30)(H,25,29)(H,31,32).
What are the key properties of 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 469.50 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 126359645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).