2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H23FN6O4S — CID 4561903

IUPAC2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C23H23FN6O4S/c1-4-11-29-21(15(3)25-22(32)17-7-5-6-8-18(17)24)27-28-23(29)35-13-20(31)26-16-10-9-14(2)19(12-16)30(33)34/h4-10,12,15H,1,11,13H2,2-3H3,(H,25,32)(H,26,31)
InChIKeyGLYVBJIEFNIPMR-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.04
Rot. Bonds10

About 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 4561903) has the molecular formula C23H23FN6O4S and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID4561903
Molecular FormulaC23H23FN6O4S
Molecular Weight498.54 g/mol
Exact Mass498.15
IUPAC Name2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C23H23FN6O4S/c1-4-11-29-21(15(3)25-22(32)17-7-5-6-8-18(17)24)27-28-23(29)35-13-20(31)26-16-10-9-14(2)19(12-16)30(33)34/h4-10,12,15H,1,11,13H2,2-3H3,(H,25,32)(H,26,31)
InChIKeyGLYVBJIEFNIPMR-UHFFFAOYSA-N
XLogP4.04
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4208611
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348604
N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 40989614
N-[(1S)-1-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 40989688
2-methyl-N-[(1R)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124551946
2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126350751
N-(4-fluorophenyl)-2-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4243373
2-chloro-N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360519
N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126363672
2-chloro-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364889
N-[(1R)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 124549354
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 4561903) is 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1C(C)NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is GLYVBJIEFNIPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S/c1-4-11-29-21(15(3)25-22(32)17-7-5-6-8-18(17)24)27-28-23(29)35-13-20(31)26-16-10-9-14(2)19(12-16)30(33)34/h4-10,12,15H,1,11,13H2,2-3H3,(H,25,32)(H,26,31).
What are the key properties of 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 498.54 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 4561903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).