N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide

C21H20Cl2N6O4S — CID 126169236

IUPACN-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]1
InChIInChI=1S/C21H20Cl2N6O4S/c1-11(2)18(25-20(31)12-5-3-6-13(9-12)29(32)33)19-26-21(28-27-19)34-10-16(30)24-15-8-4-7-14(22)17(15)23/h3-9,11,18H,10H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)/t18-/m1/s1
InChIKeyJYTXREATHHPPCH-GOSISDBHSA-N
MW523.40 g/mol
LogP4.88
Rot. Bonds9

About N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126169236) has the molecular formula C21H20Cl2N6O4S and a molecular weight of 523.40 g/mol. Its IUPAC name is N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
PubChem CID126169236
Molecular FormulaC21H20Cl2N6O4S
Molecular Weight523.40 g/mol
Exact Mass522.06
IUPAC NameN-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]1
InChIInChI=1S/C21H20Cl2N6O4S/c1-11(2)18(25-20(31)12-5-3-6-13(9-12)29(32)33)19-26-21(28-27-19)34-10-16(30)24-15-8-4-7-14(22)17(15)23/h3-9,11,18H,10H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)/t18-/m1/s1
InChIKeyJYTXREATHHPPCH-GOSISDBHSA-N
XLogP4.88
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.40
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169615
N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178593
N-[(1R)-1-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126163258
2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126175870
N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126158632
N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178331
N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
CID 3382626
N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126157229
N-[(1R)-2-methyl-1-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126163443
N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 4570476
N-(2,3-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 966905
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126169236) is N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide is CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]1.
What is the InChIKey of N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
The InChIKey is JYTXREATHHPPCH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20Cl2N6O4S/c1-11(2)18(25-20(31)12-5-3-6-13(9-12)29(32)33)19-26-21(28-27-19)34-10-16(30)24-15-8-4-7-14(22)17(15)23/h3-9,11,18H,10H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 523.40 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126169236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).