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

C21H24N4O3S — CID 1207068

IUPACethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2ccc(OCC)cc2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-3-27-18-12-10-16(11-13-18)22-14-19-23-24-21(29-15-20(26)28-4-2)25(19)17-8-6-5-7-9-17/h5-13,22H,3-4,14-15H2,1-2H3
InChIKeyZRSKZPDQUBLAHD-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.93
Rot. Bonds10

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

ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1207068) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1207068
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nameethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2ccc(OCC)cc2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-3-27-18-12-10-16(11-13-18)22-14-19-23-24-21(29-15-20(26)28-4-2)25(19)17-8-6-5-7-9-17/h5-13,22H,3-4,14-15H2,1-2H3
InChIKeyZRSKZPDQUBLAHD-UHFFFAOYSA-N
XLogP3.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1157057
4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 3167102
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 995224
N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
CID 17386433
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1207068) is ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNc2ccc(OCC)cc2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZRSKZPDQUBLAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-27-18-12-10-16(11-13-18)22-14-19-23-24-21(29-15-20(26)28-4-2)25(19)17-8-6-5-7-9-17/h5-13,22H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 412.52 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1207068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).