2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C20H19F3N6O2S — CID 12006235

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C20H19F3N6O2S/c1-10-4-7-15(11(2)8-10)29-20(26-27-28-29)32-12(3)19(31)24-9-16(30)25-14-6-5-13(21)17(22)18(14)23/h4-8,12H,9H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyIENFTSNWYLEPMJ-UHFFFAOYSA-N
MW464.47 g/mol
LogP2.93
Rot. Bonds7

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 12006235) has the molecular formula C20H19F3N6O2S and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID12006235
Molecular FormulaC20H19F3N6O2S
Molecular Weight464.47 g/mol
Exact Mass464.12
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C20H19F3N6O2S/c1-10-4-7-15(11(2)8-10)29-20(26-27-28-29)32-12(3)19(31)24-9-16(30)25-14-6-5-13(21)17(22)18(14)23/h4-8,12H,9H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyIENFTSNWYLEPMJ-UHFFFAOYSA-N
XLogP2.93
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 12006235) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is Cc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is IENFTSNWYLEPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S/c1-10-4-7-15(11(2)8-10)29-20(26-27-28-29)32-12(3)19(31)24-9-16(30)25-14-6-5-13(21)17(22)18(14)23/h4-8,12H,9H2,1-3H3,(H,24,31)(H,25,30).
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 464.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 12006235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).