methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate

C14H11N5O2 — CID 24776312

IUPACmethyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccncc3)n[nH]2)nc1
InChIInChI=1S/C14H11N5O2/c1-21-14(20)10-2-3-11(16-8-10)13-17-12(18-19-13)9-4-6-15-7-5-9/h2-8H,1H3,(H,17,18,19)
InChIKeyHFKAJYCGAFFKGL-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.72
Rot. Bonds3

About methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate

methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate (PubChem CID 24776312) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate
PubChem CID24776312
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Namemethyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccncc3)n[nH]2)nc1
InChIInChI=1S/C14H11N5O2/c1-21-14(20)10-2-3-11(16-8-10)13-17-12(18-19-13)9-4-6-15-7-5-9/h2-8H,1H3,(H,17,18,19)
InChIKeyHFKAJYCGAFFKGL-UHFFFAOYSA-N
XLogP1.72
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate (CID 24776312) is methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate is COC(=O)c1ccc(-c2nc(-c3ccncc3)n[nH]2)nc1.
What is the InChIKey of methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate?
The InChIKey is HFKAJYCGAFFKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-21-14(20)10-2-3-11(16-8-10)13-17-12(18-19-13)9-4-6-15-7-5-9/h2-8H,1H3,(H,17,18,19).
What are the key properties of methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate?
methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate has a molecular weight of 281.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate is sourced from PubChem (CID 24776312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).