2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C16H20N4O3S — CID 71945367

IUPAC2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)O
InChIInChI=1S/C16H20N4O3S/c1-4-20-13(18-19-16(20)24-9-15(22)23)8-14(21)17-12-6-5-10(2)7-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyAQXUEDVUOBOWRX-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.27
Rot. Bonds7

About 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71945367) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71945367
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)O
InChIInChI=1S/C16H20N4O3S/c1-4-20-13(18-19-16(20)24-9-15(22)23)8-14(21)17-12-6-5-10(2)7-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyAQXUEDVUOBOWRX-UHFFFAOYSA-N
XLogP2.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 17019314
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333447
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302872
N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 25239072
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632431
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368843
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
2-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126335301
N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5186877
2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 17019173
N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4618440

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71945367) is 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AQXUEDVUOBOWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-20-13(18-19-16(20)24-9-15(22)23)8-14(21)17-12-6-5-10(2)7-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 348.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71945367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).