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

C21H24N4O2S — CID 1143170

IUPACethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-27-20(26)14-28-21-24-23-19(13-22-17-9-5-15(2)6-10-17)25(21)18-11-7-16(3)8-12-18/h5-12,22H,4,13-14H2,1-3H3
InChIKeyKLBSODYIFGVESJ-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.15
Rot. Bonds8

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

ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1143170) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1143170
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Nameethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-27-20(26)14-28-21-24-23-19(13-22-17-9-5-15(2)6-10-17)25(21)18-11-7-16(3)8-12-18/h5-12,22H,4,13-14H2,1-3H3
InChIKeyKLBSODYIFGVESJ-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143158
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3711824
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 3167102
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3137402
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline
CID 143108399
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1143170) is ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is KLBSODYIFGVESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-27-20(26)14-28-21-24-23-19(13-22-17-9-5-15(2)6-10-17)25(21)18-11-7-16(3)8-12-18/h5-12,22H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 396.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1143170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).