3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H24N6O4S — CID 41133881

IUPAC3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O4S/c1-4-18(21(30)24-16-8-10-17(11-9-16)28(31)32)33-22-26-25-19(27(22)3)13-23-20(29)15-7-5-6-14(2)12-15/h5-12,18H,4,13H2,1-3H3,(H,23,29)(H,24,30)/t18-/m0/s1
InChIKeyIGRMOXWQPLYVAW-SFHVURJKSA-N
MW468.54 g/mol
LogP3.47
Rot. Bonds9

About 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 41133881) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID41133881
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O4S/c1-4-18(21(30)24-16-8-10-17(11-9-16)28(31)32)33-22-26-25-19(27(22)3)13-23-20(29)15-7-5-6-14(2)12-15/h5-12,18H,4,13H2,1-3H3,(H,23,29)(H,24,30)/t18-/m0/s1
InChIKeyIGRMOXWQPLYVAW-SFHVURJKSA-N
XLogP3.47
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.47
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 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126359355
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 41133887
3-methyl-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126362321
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
methyl 4-[[2-[[4-methyl-5-[[(3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126148083
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
3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262033
2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3145843
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 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) is 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is IGRMOXWQPLYVAW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-4-18(21(30)24-16-8-10-17(11-9-16)28(31)32)33-22-26-25-19(27(22)3)13-23-20(29)15-7-5-6-14(2)12-15/h5-12,18H,4,13H2,1-3H3,(H,23,29)(H,24,30)/t18-/m0/s1.
What are the key properties of 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 468.54 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 41133881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).