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

C15H19N5O4S — CID 133363851

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCc1nc(C2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)n[nH]1
InChIInChI=1S/C15H19N5O4S/c1-10-16-15(18-17-10)11-4-3-7-19(9-11)13-6-5-12(25(2,23)24)8-14(13)20(21)22/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17,18)
InChIKeyPISIMJQYJJNMKW-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.81
Rot. Bonds4

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

1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (PubChem CID 133363851) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
PubChem CID133363851
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCc1nc(C2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)n[nH]1
InChIInChI=1S/C15H19N5O4S/c1-10-16-15(18-17-10)11-4-3-7-19(9-11)13-6-5-12(25(2,23)24)8-14(13)20(21)22/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17,18)
InChIKeyPISIMJQYJJNMKW-UHFFFAOYSA-N
XLogP1.81
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.81
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'}

Analyze 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 133363811
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133415864
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
CID 133363804
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
CID 133292746
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (CID 133363851) is 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is Cc1nc(C2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)n[nH]1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The InChIKey is PISIMJQYJJNMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-10-16-15(18-17-10)11-4-3-7-19(9-11)13-6-5-12(25(2,23)24)8-14(13)20(21)22/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine has a molecular weight of 365.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 133363851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).