3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C22H24N6O3S — CID 46645160

IUPAC3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O3S/c23-21(29)16-9-10-17(19(13-16)28(30)31)15-32-22-25-24-20(14-26-11-5-2-6-12-26)27(22)18-7-3-1-4-8-18/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H2,23,29)
InChIKeyGAHIKNODEQFGFQ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.55
Rot. Bonds8

About 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 46645160) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID46645160
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O3S/c23-21(29)16-9-10-17(19(13-16)28(30)31)15-32-22-25-24-20(14-26-11-5-2-6-12-26)27(22)18-7-3-1-4-8-18/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H2,23,29)
InChIKeyGAHIKNODEQFGFQ-UHFFFAOYSA-N
XLogP3.55
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 84603086
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524448
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
CID 14066214
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
CID 24526913
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 46645160) is 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is NC(=O)c1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is GAHIKNODEQFGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c23-21(29)16-9-10-17(19(13-16)28(30)31)15-32-22-25-24-20(14-26-11-5-2-6-12-26)27(22)18-7-3-1-4-8-18/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H2,23,29).
What are the key properties of 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 452.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 46645160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).