(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid

C23H25ClN4O3S — CID 2392843

IUPAC(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(-n2c(SCC(=O)N[C@H](C(=O)O)C(C)C)nnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H25ClN4O3S/c1-13(2)20(22(30)31)25-19(29)12-32-23-27-26-21(16-6-5-7-17(24)11-16)28(23)18-10-14(3)8-9-15(18)4/h5-11,13,20H,12H2,1-4H3,(H,25,29)(H,30,31)/t20-/m0/s1
InChIKeyJFWJDYXKMJMTTC-FQEVSTJZSA-N
MW473.00 g/mol
LogP4.52
Rot. Bonds8

About (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 2392843) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
PubChem CID2392843
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(-n2c(SCC(=O)N[C@H](C(=O)O)C(C)C)nnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H25ClN4O3S/c1-13(2)20(22(30)31)25-19(29)12-32-23-27-26-21(16-6-5-7-17(24)11-16)28(23)18-10-14(3)8-9-15(18)4/h5-11,13,20H,12H2,1-4H3,(H,25,29)(H,30,31)/t20-/m0/s1
InChIKeyJFWJDYXKMJMTTC-FQEVSTJZSA-N
XLogP4.52
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 41132971
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
CID 78773211
3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2419849
4-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2110249
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 78622632
N-(3-bromophenyl)-2-[[5-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2026778
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 42750959
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42734272
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid (CID 2392843) is (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid is Cc1ccc(C)c(-n2c(SCC(=O)N[C@H](C(=O)O)C(C)C)nnc2-c2cccc(Cl)c2)c1.
What is the InChIKey of (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is JFWJDYXKMJMTTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-13(2)20(22(30)31)25-19(29)12-32-23-27-26-21(16-6-5-7-17(24)11-16)28(23)18-10-14(3)8-9-15(18)4/h5-11,13,20H,12H2,1-4H3,(H,25,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 473.00 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 2392843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).