5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile

C13H8N6 — CID 46882174

IUPAC5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2n[nH]c(-c3ccncc3)n2)cn1
InChIInChI=1S/C13H8N6/c14-7-11-2-1-10(8-16-11)13-17-12(18-19-13)9-3-5-15-6-4-9/h1-6,8H,(H,17,18,19)
InChIKeyGUESUCVXBKMHEM-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.80
Rot. Bonds2

About 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile

5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile (PubChem CID 46882174) has the molecular formula C13H8N6 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
PubChem CID46882174
Molecular FormulaC13H8N6
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Name5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2n[nH]c(-c3ccncc3)n2)cn1
InChIInChI=1S/C13H8N6/c14-7-11-2-1-10(8-16-11)13-17-12(18-19-13)9-3-5-15-6-4-9/h1-6,8H,(H,17,18,19)
InChIKeyGUESUCVXBKMHEM-UHFFFAOYSA-N
XLogP1.80
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile (CID 46882174) is 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile is N#Cc1ccc(-c2n[nH]c(-c3ccncc3)n2)cn1.
What is the InChIKey of 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile?
The InChIKey is GUESUCVXBKMHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6/c14-7-11-2-1-10(8-16-11)13-17-12(18-19-13)9-3-5-15-6-4-9/h1-6,8H,(H,17,18,19).
What are the key properties of 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile?
5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile has a molecular weight of 248.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 46882174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).