2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C13H14N4O3 — CID 82567654

IUPAC2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1ccccc1-c1nc2n(n1)CC([N+](=O)[O-])CC2
InChIInChI=1S/C13H14N4O3/c1-20-11-5-3-2-4-10(11)13-14-12-7-6-9(17(18)19)8-16(12)15-13/h2-5,9H,6-8H2,1H3
InChIKeyTXXLDESKJGFNIK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.55
Rot. Bonds3

About 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 82567654) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID82567654
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1ccccc1-c1nc2n(n1)CC([N+](=O)[O-])CC2
InChIInChI=1S/C13H14N4O3/c1-20-11-5-3-2-4-10(11)13-14-12-7-6-9(17(18)19)8-16(12)15-13/h2-5,9H,6-8H2,1H3
InChIKeyTXXLDESKJGFNIK-UHFFFAOYSA-N
XLogP1.55
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 82567654) is 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is COc1ccccc1-c1nc2n(n1)CC([N+](=O)[O-])CC2.
What is the InChIKey of 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is TXXLDESKJGFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-20-11-5-3-2-4-10(11)13-14-12-7-6-9(17(18)19)8-16(12)15-13/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 274.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-6-nitro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 82567654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).