ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate

C16H15N5O2 — CID 167448453

IUPACethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate
SMILESCC.COC(=O)c1cnc2c(c1)nnn2-c1ccc(C#N)cc1
InChIInChI=1S/C14H9N5O2.C2H6/c1-21-14(20)10-6-12-13(16-8-10)19(18-17-12)11-4-2-9(7-15)3-5-11;1-2/h2-6,8H,1H3;1-2H3
InChIKeyXKDGYTYWZZTKPD-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.50
Rot. Bonds2

About ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate

ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate (PubChem CID 167448453) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate
PubChem CID167448453
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Nameethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate
SMILESCC.COC(=O)c1cnc2c(c1)nnn2-c1ccc(C#N)cc1
InChIInChI=1S/C14H9N5O2.C2H6/c1-21-14(20)10-6-12-13(16-8-10)19(18-17-12)11-4-2-9(7-15)3-5-11;1-2/h2-6,8H,1H3;1-2H3
InChIKeyXKDGYTYWZZTKPD-UHFFFAOYSA-N
XLogP2.50
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate
CID 18412708
methyl 2-methyl-3-(4-methylphenyl)imidazo[4,5-b]pyridine-6-carboxylate
CID 164990652
methyl 2-(cyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate
CID 156810757
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997
methyl 4-(5-cyanotetrazol-1-yl)benzoate
CID 150660802
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
CID 164905739
4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid
CID 156811179
methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
CID 156811028
methyl 5-cyano-6-iodopyridine-3-carboxylate
CID 164905377
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate
CID 141347109

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate (CID 167448453) is ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate is CC.COC(=O)c1cnc2c(c1)nnn2-c1ccc(C#N)cc1.
What is the InChIKey of ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate?
The InChIKey is XKDGYTYWZZTKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2.C2H6/c1-21-14(20)10-6-12-13(16-8-10)19(18-17-12)11-4-2-9(7-15)3-5-11;1-2/h2-6,8H,1H3;1-2H3.
What are the key properties of ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate?
ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 167448453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).