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

C23H26N6O5S — CID 126167694

IUPACN-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H26N6O5S/c1-4-28-21(20(14(2)3)25-22(32)15-8-6-5-7-9-15)26-27-23(28)35-13-19(31)24-16-10-11-18(30)17(12-16)29(33)34/h5-12,14,20,30H,4,13H2,1-3H3,(H,24,31)(H,25,32)/t20-/m0/s1
InChIKeyUTKXVYZFRDFYAR-FQEVSTJZSA-N
MW498.57 g/mol
LogP3.77
Rot. Bonds10

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

N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126167694) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126167694
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC NameN-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H26N6O5S/c1-4-28-21(20(14(2)3)25-22(32)15-8-6-5-7-9-15)26-27-23(28)35-13-19(31)24-16-10-11-18(30)17(12-16)29(33)34/h5-12,14,20,30H,4,13H2,1-3H3,(H,24,31)(H,25,32)/t20-/m0/s1
InChIKeyUTKXVYZFRDFYAR-FQEVSTJZSA-N
XLogP3.77
TPSA152.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

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-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126146738
N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165268
N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126149031
N-[(1R)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126178825
N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165593
N-[(1R)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161985
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161293
N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 25407119
N-[(1R)-1-[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 41020043
methyl 4-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129669
N-[(1R)-1-[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126137798

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126167694) is N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is UTKXVYZFRDFYAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-4-28-21(20(14(2)3)25-22(32)15-8-6-5-7-9-15)26-27-23(28)35-13-19(31)24-16-10-11-18(30)17(12-16)29(33)34/h5-12,14,20,30H,4,13H2,1-3H3,(H,24,31)(H,25,32)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 498.57 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126167694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).