N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

C21H21FN6O4S — CID 5239768

IUPACN-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21FN6O4S/c1-2-27-18(11-12-23-20(30)16-5-3-4-6-17(16)22)25-26-21(27)33-13-19(29)24-14-7-9-15(10-8-14)28(31)32/h3-10H,2,11-13H2,1H3,(H,23,30)(H,24,29)
InChIKeyCKMTWYCYEIZVIH-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.05
Rot. Bonds10

About N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 5239768) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID5239768
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC NameN-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21FN6O4S/c1-2-27-18(11-12-23-20(30)16-5-3-4-6-17(16)22)25-26-21(27)33-13-19(29)24-14-7-9-15(10-8-14)28(31)32/h3-10H,2,11-13H2,1H3,(H,23,30)(H,24,29)
InChIKeyCKMTWYCYEIZVIH-UHFFFAOYSA-N
XLogP3.05
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[2-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3351916
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3490040
N-[2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3880300
N-[2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 4024055
2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4555019
2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4543402
N-[2-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 5015830
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126066767
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3142472
3,4-dichloro-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360003
2-fluoro-N-[[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2201462
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138415

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 5239768) is N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is CKMTWYCYEIZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-2-27-18(11-12-23-20(30)16-5-3-4-6-17(16)22)25-26-21(27)33-13-19(29)24-14-7-9-15(10-8-14)28(31)32/h3-10H,2,11-13H2,1H3,(H,23,30)(H,24,29).
What are the key properties of N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 472.50 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 5239768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).