3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

C17H21N5O4S — CID 133415864

IUPAC3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCS(=O)(=O)c1cccc(N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4S/c1-27(25,26)14-6-2-5-13(15(14)22(23)24)21-9-3-4-12(10-21)17-18-16(19-20-17)11-7-8-11/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,18,19,20)
InChIKeyBHDOQYYWJACNHM-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.38
Rot. Bonds5

About 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133415864) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133415864
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCS(=O)(=O)c1cccc(N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4S/c1-27(25,26)14-6-2-5-13(15(14)22(23)24)21-9-3-4-12(10-21)17-18-16(19-20-17)11-7-8-11/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,18,19,20)
InChIKeyBHDOQYYWJACNHM-UHFFFAOYSA-N
XLogP2.38
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (CID 133415864) is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is CS(=O)(=O)c1cccc(N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is BHDOQYYWJACNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-27(25,26)14-6-2-5-13(15(14)22(23)24)21-9-3-4-12(10-21)17-18-16(19-20-17)11-7-8-11/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,18,19,20).
What are the key properties of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 391.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133415864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).