1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine

C22H25N5O4S2 — CID 24566868

IUPAC1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc(Sc3nnc(Cc4ccccc4)n3C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H25N5O4S2/c1-16-7-6-12-26(15-16)33(30,31)18-10-11-20(19(14-18)27(28)29)32-22-24-23-21(25(22)2)13-17-8-4-3-5-9-17/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3
InChIKeyGJAIQVOSTMUXHW-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.89
Rot. Bonds7

About 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine

1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine (PubChem CID 24566868) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
PubChem CID24566868
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc(Sc3nnc(Cc4ccccc4)n3C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H25N5O4S2/c1-16-7-6-12-26(15-16)33(30,31)18-10-11-20(19(14-18)27(28)29)32-22-24-23-21(25(22)2)13-17-8-4-3-5-9-17/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3
InChIKeyGJAIQVOSTMUXHW-UHFFFAOYSA-N
XLogP3.89
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.89
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The IUPAC name of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine (CID 24566868) is 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine is CC1CCCN(S(=O)(=O)c2ccc(Sc3nnc(Cc4ccccc4)n3C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The InChIKey is GJAIQVOSTMUXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-16-7-6-12-26(15-16)33(30,31)18-10-11-20(19(14-18)27(28)29)32-22-24-23-21(25(22)2)13-17-8-4-3-5-9-17/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3.
What are the key properties of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine has a molecular weight of 487.61 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 24566868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).