methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C12H12ClN3O4 — CID 105393585

IUPACmethyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(C3COCCO3)n2c1
InChIInChI=1S/C12H12ClN3O4/c1-18-12(17)7-4-8(13)10-14-15-11(16(10)5-7)9-6-19-2-3-20-9/h4-5,9H,2-3,6H2,1H3
InChIKeyNXBTUFKQUKOBOX-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.26
Rot. Bonds2

About methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 105393585) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID105393585
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Namemethyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(C3COCCO3)n2c1
InChIInChI=1S/C12H12ClN3O4/c1-18-12(17)7-4-8(13)10-14-15-11(16(10)5-7)9-6-19-2-3-20-9/h4-5,9H,2-3,6H2,1H3
InChIKeyNXBTUFKQUKOBOX-UHFFFAOYSA-N
XLogP1.26
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 105393585) is methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1cc(Cl)c2nnc(C3COCCO3)n2c1.
What is the InChIKey of methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is NXBTUFKQUKOBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-18-12(17)7-4-8(13)10-14-15-11(16(10)5-7)9-6-19-2-3-20-9/h4-5,9H,2-3,6H2,1H3.
What are the key properties of methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 297.70 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 105393585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).