propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C23H28N4O3S — CID 3711824

IUPACpropan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccc(NCc2nnc(SCC(=O)OC(C)C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N4O3S/c1-5-29-20-12-8-18(9-13-20)24-14-21-25-26-23(31-15-22(28)30-16(2)3)27(21)19-10-6-17(4)7-11-19/h6-13,16,24H,5,14-15H2,1-4H3
InChIKeyNRYQVWYMTWUKSH-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.63
Rot. Bonds10

About propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3711824) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3711824
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Namepropan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccc(NCc2nnc(SCC(=O)OC(C)C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N4O3S/c1-5-29-20-12-8-18(9-13-20)24-14-21-25-26-23(31-15-22(28)30-16(2)3)27(21)19-10-6-17(4)7-11-19/h6-13,16,24H,5,14-15H2,1-4H3
InChIKeyNRYQVWYMTWUKSH-UHFFFAOYSA-N
XLogP4.63
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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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
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 3167102
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143158
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248
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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 652793
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 3933903
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 995224

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3711824) is propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOc1ccc(NCc2nnc(SCC(=O)OC(C)C)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NRYQVWYMTWUKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-5-29-20-12-8-18(9-13-20)24-14-21-25-26-23(31-15-22(28)30-16(2)3)27(21)19-10-6-17(4)7-11-19/h6-13,16,24H,5,14-15H2,1-4H3.
What are the key properties of propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 440.57 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3711824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).