2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H22N4O4S — CID 2301639

IUPAC2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(Nc2nnc(SCC(=O)O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H22N4O4S/c1-3-27-16-9-5-14(6-10-16)21-19-22-23-20(29-13-18(25)26)24(19)15-7-11-17(12-8-15)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyDMJZSMUEMNROBQ-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.98
Rot. Bonds10

About 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2301639) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2301639
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(Nc2nnc(SCC(=O)O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H22N4O4S/c1-3-27-16-9-5-14(6-10-16)21-19-22-23-20(29-13-18(25)26)24(19)15-7-11-17(12-8-15)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyDMJZSMUEMNROBQ-UHFFFAOYSA-N
XLogP3.98
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005799
2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 126112019
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1374924
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3711824

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2301639) is 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOc1ccc(Nc2nnc(SCC(=O)O)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DMJZSMUEMNROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-27-16-9-5-14(6-10-16)21-19-22-23-20(29-13-18(25)26)24(19)15-7-11-17(12-8-15)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 414.49 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2301639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).