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

C23H26N6O5S — CID 126136778

IUPACN-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1[C@@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C23H26N6O5S/c1-5-28-21(15(3)24-22(31)16-8-6-7-14(2)11-16)26-27-23(28)35-13-20(30)25-18-10-9-17(34-4)12-19(18)29(32)33/h6-12,15H,5,13H2,1-4H3,(H,24,31)(H,25,30)/t15-/m1/s1
InChIKeyHZGOGUZLIKDNPY-OAHLLOKOSA-N
MW498.57 g/mol
LogP3.75
Rot. Bonds10

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

N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 126136778) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
PubChem CID126136778
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC NameN-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1[C@@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C23H26N6O5S/c1-5-28-21(15(3)24-22(31)16-8-6-7-14(2)11-16)26-27-23(28)35-13-20(30)25-18-10-9-17(34-4)12-19(18)29(32)33/h6-12,15H,5,13H2,1-4H3,(H,24,31)(H,25,30)/t15-/m1/s1
InChIKeyHZGOGUZLIKDNPY-OAHLLOKOSA-N
XLogP3.75
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[(1R)-1-[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126137798
3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126141646
N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126132037
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136445
N-[(1S)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136437
N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126156691
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 1021726
4-[[2-[[4-ethyl-5-[(1S)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2194515
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382931
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126138030
N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124552034
N-[(1R)-1-[5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157443

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 126136778) is N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1[C@@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is HZGOGUZLIKDNPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-5-28-21(15(3)24-22(31)16-8-6-7-14(2)11-16)26-27-23(28)35-13-20(30)25-18-10-9-17(34-4)12-19(18)29(32)33/h6-12,15H,5,13H2,1-4H3,(H,24,31)(H,25,30)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 498.57 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 126136778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).