(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide

C21H21FN6O4S — CID 41133887

IUPAC(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCC[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21FN6O4S/c1-3-17(20(30)23-13-8-10-14(11-9-13)28(31)32)33-21-26-25-18(27(21)2)12-19(29)24-16-7-5-4-6-15(16)22/h4-11,17H,3,12H2,1-2H3,(H,23,30)(H,24,29)/t17-/m0/s1
InChIKeyYMWLVBPUSPWEKF-KRWDZBQOSA-N
MW472.50 g/mol
LogP3.55
Rot. Bonds9

About (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide

(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (PubChem CID 41133887) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
PubChem CID41133887
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCC[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21FN6O4S/c1-3-17(20(30)23-13-8-10-14(11-9-13)28(31)32)33-21-26-25-18(27(21)2)12-19(29)24-16-7-5-4-6-15(16)22/h4-11,17H,3,12H2,1-2H3,(H,23,30)(H,24,29)/t17-/m0/s1
InChIKeyYMWLVBPUSPWEKF-KRWDZBQOSA-N
XLogP3.55
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.55
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'}

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Related Compounds

2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41133869
2-fluoro-N-[(1R)-1-[4-methyl-5-[(2R)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41133872
2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
CID 17019263
3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 41133881
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide
CID 95730960
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40932579
2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350430
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4261458
N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4291407
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3616522
2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 45010340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (CID 41133887) is (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is CC[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The InChIKey is YMWLVBPUSPWEKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-3-17(20(30)23-13-8-10-14(11-9-13)28(31)32)33-21-26-25-18(27(21)2)12-19(29)24-16-7-5-4-6-15(16)22/h4-11,17H,3,12H2,1-2H3,(H,23,30)(H,24,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide has a molecular weight of 472.50 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 41133887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).