6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine

C19H20N6O2 — CID 133409043

IUPAC6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine
SMILESCn1cnnc1C1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H20N6O2/c1-23-13-20-22-19(23)15-9-11-24(12-10-15)17-8-7-16(25(26)27)18(21-17)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3
InChIKeyZQDNZBSORBHHLQ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.17
Rot. Bonds4

About 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine

6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine (PubChem CID 133409043) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine.

Molecular Properties

Compound Name6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine
PubChem CID133409043
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine
SMILESCn1cnnc1C1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H20N6O2/c1-23-13-20-22-19(23)15-9-11-24(12-10-15)17-8-7-16(25(26)27)18(21-17)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3
InChIKeyZQDNZBSORBHHLQ-UHFFFAOYSA-N
XLogP3.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.17
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'}

Analyze 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine?
The IUPAC name of 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine (CID 133409043) is 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine.
What is the SMILES notation for 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine?
The canonical SMILES for 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine is Cn1cnnc1C1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1.
What is the InChIKey of 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine?
The InChIKey is ZQDNZBSORBHHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-23-13-20-22-19(23)15-9-11-24(12-10-15)17-8-7-16(25(26)27)18(21-17)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3.
What are the key properties of 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine?
6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine has a molecular weight of 364.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine is sourced from PubChem (CID 133409043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).