ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate

C19H19ClN4O4S — CID 18203822

IUPACethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccco1
InChIInChI=1S/C19H19ClN4O4S/c1-2-27-18(26)10-16-22-23-19(24(16)11-13-6-5-9-28-13)29-12-17(25)21-15-8-4-3-7-14(15)20/h3-9H,2,10-12H2,1H3,(H,21,25)
InChIKeyAIQPXDGNIDRRFE-UHFFFAOYSA-N
MW434.91 g/mol
LogP3.41
Rot. Bonds9

About ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 18203822) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
PubChem CID18203822
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Nameethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccco1
InChIInChI=1S/C19H19ClN4O4S/c1-2-27-18(26)10-16-22-23-19(24(16)11-13-6-5-9-28-13)29-12-17(25)21-15-8-4-3-7-14(15)20/h3-9H,2,10-12H2,1H3,(H,21,25)
InChIKeyAIQPXDGNIDRRFE-UHFFFAOYSA-N
XLogP3.41
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 18203827
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203821
ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 39976943
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045941
N-(2,5-dichlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045345
N-(2-chlorophenyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140636
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1034371
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3523659
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2047645
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
N-(2-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3797449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate (CID 18203822) is ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is AIQPXDGNIDRRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c1-2-27-18(26)10-16-22-23-19(24(16)11-13-6-5-9-28-13)29-12-17(25)21-15-8-4-3-7-14(15)20/h3-9H,2,10-12H2,1H3,(H,21,25).
What are the key properties of ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 434.91 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 18203822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).