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

C22H23ClN4O3S — CID 66521836

IUPAC3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)12-27-19(10-15-6-8-17(23)9-7-15)25-26-22(27)31-13-20(28)24-18-5-3-4-16(11-18)21(29)30/h3-9,11,14H,10,12-13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyIZNKMOUHNYWSLD-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.61
Rot. Bonds9

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

3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 66521836) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID66521836
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)12-27-19(10-15-6-8-17(23)9-7-15)25-26-22(27)31-13-20(28)24-18-5-3-4-16(11-18)21(29)30/h3-9,11,14H,10,12-13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyIZNKMOUHNYWSLD-UHFFFAOYSA-N
XLogP4.61
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521857
3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43885011
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126111051
3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 126107601
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020708
3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126359317
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 17381570
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1130205
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 18577136

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 66521836) is 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is CC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is IZNKMOUHNYWSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-14(2)12-27-19(10-15-6-8-17(23)9-7-15)25-26-22(27)31-13-20(28)24-18-5-3-4-16(11-18)21(29)30/h3-9,11,14H,10,12-13H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 458.97 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 66521836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).