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

C16H19N7O2 — CID 75517737

IUPAC3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)n1cnnc1C1CCN(c2nccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19N7O2/c1-11(2)22-10-19-20-15(22)12-4-7-21(8-5-12)16-14(23(24)25)13(9-17)3-6-18-16/h3,6,10-12H,4-5,7-8H2,1-2H3
InChIKeyBPPNVLMTZPARON-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.42
Rot. Bonds4

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

3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 75517737) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID75517737
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)n1cnnc1C1CCN(c2nccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19N7O2/c1-11(2)22-10-19-20-15(22)12-4-7-21(8-5-12)16-14(23(24)25)13(9-17)3-6-18-16/h3,6,10-12H,4-5,7-8H2,1-2H3
InChIKeyBPPNVLMTZPARON-UHFFFAOYSA-N
XLogP2.42
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.42
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 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile (CID 75517737) is 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile is CC(C)n1cnnc1C1CCN(c2nccc(C#N)c2[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-4-carbonitrile?
The InChIKey is BPPNVLMTZPARON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-11(2)22-10-19-20-15(22)12-4-7-21(8-5-12)16-14(23(24)25)13(9-17)3-6-18-16/h3,6,10-12H,4-5,7-8H2,1-2H3.
What are the key properties of 3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile?
3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 341.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-4-carbonitrile is sourced from PubChem (CID 75517737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).