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

C15H20N6O2 — CID 75397524

IUPAC3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
SMILESCC(C)n1cnnc1C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O2/c1-11(2)20-10-17-18-14(20)12-5-8-19(9-6-12)15-13(21(22)23)4-3-7-16-15/h3-4,7,10-12H,5-6,8-9H2,1-2H3
InChIKeyKHMPNYGYBNJYSX-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.55
Rot. Bonds4

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

3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine (PubChem CID 75397524) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
PubChem CID75397524
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
SMILESCC(C)n1cnnc1C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O2/c1-11(2)20-10-17-18-14(20)12-5-8-19(9-6-12)15-13(21(22)23)4-3-7-16-15/h3-4,7,10-12H,5-6,8-9H2,1-2H3
InChIKeyKHMPNYGYBNJYSX-UHFFFAOYSA-N
XLogP2.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.55
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-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
The IUPAC name of 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine (CID 75397524) is 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
The canonical SMILES for 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine is CC(C)n1cnnc1C1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
The InChIKey is KHMPNYGYBNJYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-11(2)20-10-17-18-14(20)12-5-8-19(9-6-12)15-13(21(22)23)4-3-7-16-15/h3-4,7,10-12H,5-6,8-9H2,1-2H3.
What are the key properties of 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine?
3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine has a molecular weight of 316.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine is sourced from PubChem (CID 75397524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).