3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C22H22ClN5O4S — CID 66521891

IUPAC3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1Cl
InChIInChI=1S/C22H22ClN5O4S/c1-13-6-7-16(11-17(13)23)24-19(29)9-8-18-26-27-22(28(18)2)33-12-20(30)25-15-5-3-4-14(10-15)21(31)32/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,29)(H,25,30)(H,31,32)
InChIKeyPLPBBIOGAOIQTQ-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.78
Rot. Bonds9

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

3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 66521891) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID66521891
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1Cl
InChIInChI=1S/C22H22ClN5O4S/c1-13-6-7-16(11-17(13)23)24-19(29)9-8-18-26-27-22(28(18)2)33-12-20(30)25-15-5-3-4-14(10-15)21(31)32/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,29)(H,25,30)(H,31,32)
InChIKeyPLPBBIOGAOIQTQ-UHFFFAOYSA-N
XLogP3.78
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 2234105
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
3-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3948856
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4314897
3-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 5009762
3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521910
3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020708
N-(4-methoxyphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4203727
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3917837
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126156814
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 66521891) is 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1Cl.
What is the InChIKey of 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is PLPBBIOGAOIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-13-6-7-16(11-17(13)23)24-19(29)9-8-18-26-27-22(28(18)2)33-12-20(30)25-15-5-3-4-14(10-15)21(31)32/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,29)(H,25,30)(H,31,32).
What are the key properties of 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 487.97 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 66521891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).