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

C21H22N6O4S — CID 3382626

IUPACN-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C21H22N6O4S/c1-13(2)18(23-20(29)14-6-4-3-5-7-14)19-24-21(26-25-19)32-12-17(28)22-15-8-10-16(11-9-15)27(30)31/h3-11,13,18H,12H2,1-2H3,(H,22,28)(H,23,29)(H,24,25,26)
InChIKeyGZQRUBFHNAXTJR-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.57
Rot. Bonds9

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

N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide (PubChem CID 3382626) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
PubChem CID3382626
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C21H22N6O4S/c1-13(2)18(23-20(29)14-6-4-3-5-7-14)19-24-21(26-25-19)32-12-17(28)22-15-8-10-16(11-9-15)27(30)31/h3-11,13,18H,12H2,1-2H3,(H,22,28)(H,23,29)(H,24,25,26)
InChIKeyGZQRUBFHNAXTJR-UHFFFAOYSA-N
XLogP3.57
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.57
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)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178593
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)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169236
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-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 4570476
N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 5141359
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
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-[(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-[(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
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
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-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide?
The IUPAC name of N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide (CID 3382626) is N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide.
What is the SMILES notation for N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide?
The canonical SMILES for N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide is CC(C)C(NC(=O)c1ccccc1)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide?
The InChIKey is GZQRUBFHNAXTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-13(2)18(23-20(29)14-6-4-3-5-7-14)19-24-21(26-25-19)32-12-17(28)22-15-8-10-16(11-9-15)27(30)31/h3-11,13,18H,12H2,1-2H3,(H,22,28)(H,23,29)(H,24,25,26).
What are the key properties of N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide?
N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide has a molecular weight of 454.51 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide is sourced from PubChem (CID 3382626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).