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

C22H23ClN4O3S — CID 66521857

IUPAC4-[[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)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)12-27-19(11-15-3-7-17(23)8-4-15)25-26-22(27)31-13-20(28)24-18-9-5-16(6-10-18)21(29)30/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyBWKGZDHHQPPYEG-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.61
Rot. Bonds9

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

4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 66521857) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID66521857
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name4-[[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)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)12-27-19(11-15-3-7-17(23)8-4-15)25-26-22(27)31-13-20(28)24-18-9-5-16(6-10-18)21(29)30/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyBWKGZDHHQPPYEG-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 4-[[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

3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521836
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126111051
4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 66521876
4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5107083
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
4-[[2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521864
3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385662
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 18577136
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 126107601
2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17262160
N-(4-chlorophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708511
N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868590

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 66521857) is 4-[[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 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[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)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is BWKGZDHHQPPYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-14(2)12-27-19(11-15-3-7-17(23)8-4-15)25-26-22(27)31-13-20(28)24-18-9-5-16(6-10-18)21(29)30/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[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 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 66521857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).