4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile

C17H16N6O — CID 46882216

IUPAC4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)cn1
InChIInChI=1S/C17H16N6O/c1-11(2)10-24-15-4-3-13(9-20-15)17-21-16(22-23-17)12-5-6-19-14(7-12)8-18/h3-7,9,11H,10H2,1-2H3,(H,21,22,23)
InChIKeyLNURCRVLTSFAGU-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.84
Rot. Bonds5

About 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile

4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile (PubChem CID 46882216) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile
PubChem CID46882216
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)cn1
InChIInChI=1S/C17H16N6O/c1-11(2)10-24-15-4-3-13(9-20-15)17-21-16(22-23-17)12-5-6-19-14(7-12)8-18/h3-7,9,11H,10H2,1-2H3,(H,21,22,23)
InChIKeyLNURCRVLTSFAGU-UHFFFAOYSA-N
XLogP2.84
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile (CID 46882216) is 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile is CC(C)COc1ccc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)cn1.
What is the InChIKey of 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile?
The InChIKey is LNURCRVLTSFAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-11(2)10-24-15-4-3-13(9-20-15)17-21-16(22-23-17)12-5-6-19-14(7-12)8-18/h3-7,9,11H,10H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile?
4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 320.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(2-methylpropoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 46882216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).