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

C22H24N6O4S — CID 124553243

IUPAC2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C
InChIInChI=1S/C22H24N6O4S/c1-13-7-5-6-8-17(13)21(30)23-15(3)20-25-26-22(27(20)4)33-12-19(29)24-18-11-16(28(31)32)10-9-14(18)2/h5-11,15H,12H2,1-4H3,(H,23,30)(H,24,29)/t15-/m0/s1
InChIKeyQWNCTUFHZNPVMN-HNNXBMFYSA-N
MW468.54 g/mol
LogP3.56
Rot. Bonds8

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

2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124553243) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID124553243
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C
InChIInChI=1S/C22H24N6O4S/c1-13-7-5-6-8-17(13)21(30)23-15(3)20-25-26-22(27(20)4)33-12-19(29)24-18-11-16(28(31)32)10-9-14(18)2/h5-11,15H,12H2,1-4H3,(H,23,30)(H,24,29)/t15-/m0/s1
InChIKeyQWNCTUFHZNPVMN-HNNXBMFYSA-N
XLogP3.56
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.56
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-methyl-N-[(1R)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553244
N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124552222
N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41245043
2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2966795
N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126361321
N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2958433
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348910
4-chloro-N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361954
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553611
4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126361032
N-[1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2947399
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126345147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124553243) is 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C.
What is the InChIKey of 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is QWNCTUFHZNPVMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-13-7-5-6-8-17(13)21(30)23-15(3)20-25-26-22(27(20)4)33-12-19(29)24-18-11-16(28(31)32)10-9-14(18)2/h5-11,15H,12H2,1-4H3,(H,23,30)(H,24,29)/t15-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 468.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124553243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).