6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine

C19H12F2N4O3 — CID 155669855

IUPAC6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nnc2ccc(-c3cc([N+](=O)[O-])ccc3Oc3ccc(F)cc3F)cn12
InChIInChI=1S/C19H12F2N4O3/c1-11-22-23-19-7-2-12(10-24(11)19)15-9-14(25(26)27)4-6-17(15)28-18-5-3-13(20)8-16(18)21/h2-10H,1H3
InChIKeyPAQAFXKYZRRHQP-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.68
Rot. Bonds4

About 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine

6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 155669855) has the molecular formula C19H12F2N4O3 and a molecular weight of 382.33 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID155669855
Molecular FormulaC19H12F2N4O3
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nnc2ccc(-c3cc([N+](=O)[O-])ccc3Oc3ccc(F)cc3F)cn12
InChIInChI=1S/C19H12F2N4O3/c1-11-22-23-19-7-2-12(10-24(11)19)15-9-14(25(26)27)4-6-17(15)28-18-5-3-13(20)8-16(18)21/h2-10H,1H3
InChIKeyPAQAFXKYZRRHQP-UHFFFAOYSA-N
XLogP4.68
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.68
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 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine (CID 155669855) is 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine is Cc1nnc2ccc(-c3cc([N+](=O)[O-])ccc3Oc3ccc(F)cc3F)cn12.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is PAQAFXKYZRRHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O3/c1-11-22-23-19-7-2-12(10-24(11)19)15-9-14(25(26)27)4-6-17(15)28-18-5-3-13(20)8-16(18)21/h2-10H,1H3.
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine?
6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 382.33 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 155669855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).