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

C20H19ClN4O4S — CID 43884487

IUPAC3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C
InChIInChI=1S/C20H19ClN4O4S/c1-12(29-16-9-4-3-8-15(16)21)18-23-24-20(25(18)2)30-11-17(26)22-14-7-5-6-13(10-14)19(27)28/h3-10,12H,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyXMGGSCIHHFGYIZ-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.04
Rot. Bonds8

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

3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 43884487) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID43884487
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C
InChIInChI=1S/C20H19ClN4O4S/c1-12(29-16-9-4-3-8-15(16)21)18-23-24-20(25(18)2)30-11-17(26)22-14-7-5-6-13(10-14)19(27)28/h3-10,12H,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyXMGGSCIHHFGYIZ-UHFFFAOYSA-N
XLogP4.04
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884829
3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43885011
N-(3-chloro-4-methylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126178060
methyl 2-chloro-5-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43884483
3-[[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43869907
N-(3-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868909
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19635120
4-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884828
3-[[2-[[5-[(1S)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124553570
N-(3-bromophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868931
N-(3-chlorophenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634817
2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126163905

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 43884487) is 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is CC(Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C.
What is the InChIKey of 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is XMGGSCIHHFGYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-12(29-16-9-4-3-8-15(16)21)18-23-24-20(25(18)2)30-11-17(26)22-14-7-5-6-13(10-14)19(27)28/h3-10,12H,11H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 446.92 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 43884487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).