[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C18H13F2N5O5S — CID 2604178

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13F2N5O5S/c1-24-9-21-23-18(24)31-15-5-2-10(6-14(15)25(28)29)17(27)30-8-16(26)22-11-3-4-12(19)13(20)7-11/h2-7,9H,8H2,1H3,(H,22,26)
InChIKeySUXORGPLFLNJIY-UHFFFAOYSA-N
MW449.40 g/mol
LogP2.95
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2604178) has the molecular formula C18H13F2N5O5S and a molecular weight of 449.40 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID2604178
Molecular FormulaC18H13F2N5O5S
Molecular Weight449.40 g/mol
Exact Mass449.06
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13F2N5O5S/c1-24-9-21-23-18(24)31-15-5-2-10(6-14(15)25(28)29)17(27)30-8-16(26)22-11-3-4-12(19)13(20)7-11/h2-7,9H,8H2,1H3,(H,22,26)
InChIKeySUXORGPLFLNJIY-UHFFFAOYSA-N
XLogP2.95
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2371429
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23768405
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 98449010
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate
CID 2078543
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23826653
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23876377
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 29143973

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 2604178) is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is SUXORGPLFLNJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O5S/c1-24-9-21-23-18(24)31-15-5-2-10(6-14(15)25(28)29)17(27)30-8-16(26)22-11-3-4-12(19)13(20)7-11/h2-7,9H,8H2,1H3,(H,22,26).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 449.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2604178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).