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

C19H19N5O6S — CID 3464337

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])nnc1-c1ccco1
InChIInChI=1S/C19H19N5O6S/c1-3-23-18(15-5-4-8-29-15)21-22-19(23)31-11-17(26)30-10-16(25)20-13-7-6-12(2)9-14(13)24(27)28/h4-9H,3,10-11H2,1-2H3,(H,20,25)
InChIKeyOGHUYHWKTUDHSH-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.05
Rot. Bonds9

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

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3464337) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3464337
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])nnc1-c1ccco1
InChIInChI=1S/C19H19N5O6S/c1-3-23-18(15-5-4-8-29-15)21-22-19(23)31-11-17(26)30-10-16(25)20-13-7-6-12(2)9-14(13)24(27)28/h4-9H,3,10-11H2,1-2H3,(H,20,25)
InChIKeyOGHUYHWKTUDHSH-UHFFFAOYSA-N
XLogP3.05
TPSA142.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 41052752
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 36748933
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738005
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 34060706
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
N-(4-ethoxy-2-nitrophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36748910
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359467
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382931
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46509565
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359525
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3464337) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])nnc1-c1ccco1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OGHUYHWKTUDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-3-23-18(15-5-4-8-29-15)21-22-19(23)31-11-17(26)30-10-16(25)20-13-7-6-12(2)9-14(13)24(27)28/h4-9H,3,10-11H2,1-2H3,(H,20,25).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 445.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3464337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).