3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine

C15H19BrN6O2 — CID 133448992

IUPAC3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
SMILESCC(C)n1cnnc1C1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19BrN6O2/c1-10(2)21-9-18-19-15(21)11-4-3-5-20(8-11)14-12(16)6-17-7-13(14)22(23)24/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyZLEXSXMSCOPTDE-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.31
Rot. Bonds4

About 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine

3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine (PubChem CID 133448992) has the molecular formula C15H19BrN6O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
PubChem CID133448992
Molecular FormulaC15H19BrN6O2
Molecular Weight395.26 g/mol
Exact Mass394.08
IUPAC Name3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
SMILESCC(C)n1cnnc1C1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19BrN6O2/c1-10(2)21-9-18-19-15(21)11-4-3-5-20(8-11)14-12(16)6-17-7-13(14)22(23)24/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyZLEXSXMSCOPTDE-UHFFFAOYSA-N
XLogP3.31
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
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-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
The IUPAC name of 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine (CID 133448992) is 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
The canonical SMILES for 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine is CC(C)n1cnnc1C1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1.
What is the InChIKey of 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
The InChIKey is ZLEXSXMSCOPTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN6O2/c1-10(2)21-9-18-19-15(21)11-4-3-5-20(8-11)14-12(16)6-17-7-13(14)22(23)24/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine has a molecular weight of 395.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine is sourced from PubChem (CID 133448992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).