2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine

C20H21N5O4 — CID 12991054

IUPAC2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cc(-c2nc(-c3ccc(OCC4CCCCO4)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C20H21N5O4/c1-13-10-15(7-8-21-13)20-22-19(23-24-20)14-5-6-18(17(11-14)25(26)27)29-12-16-4-2-3-9-28-16/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,22,23,24)
InChIKeyDJAMIUAGKWATKH-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.70
Rot. Bonds6

About 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine

2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 12991054) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID12991054
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cc(-c2nc(-c3ccc(OCC4CCCCO4)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C20H21N5O4/c1-13-10-15(7-8-21-13)20-22-19(23-24-20)14-5-6-18(17(11-14)25(26)27)29-12-16-4-2-3-9-28-16/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,22,23,24)
InChIKeyDJAMIUAGKWATKH-UHFFFAOYSA-N
XLogP3.70
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 12991054) is 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine is Cc1cc(-c2nc(-c3ccc(OCC4CCCCO4)c([N+](=O)[O-])c3)n[nH]2)ccn1.
What is the InChIKey of 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is DJAMIUAGKWATKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-13-10-15(7-8-21-13)20-22-19(23-24-20)14-5-6-18(17(11-14)25(26)27)29-12-16-4-2-3-9-28-16/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,22,23,24).
What are the key properties of 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 395.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 12991054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).