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Topiroxostat

C13H8N6 — CID 5288320

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIInChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
InChIKeyUBVZQGOVTLIHLH-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.80
Rot. Bonds2

About Topiroxostat

Topiroxostat (PubChem CID 5288320) has the molecular formula C13H8N6 and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound NameTopiroxostat
PubChem CID5288320
Molecular FormulaC13H8N6
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Name4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIInChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
InChIKeyUBVZQGOVTLIHLH-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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Related Compounds

2-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)pyridine
CID 2803172
4-Amino-3,5-di-2-pyridyl-4H-1,2,4-triazole
CID 571203
3-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918281
4,4'-(1H-1,2,4-Triazole-3,5-diyl)bis(pyridine)
CID 2443499
7-Amino-2-phenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2819025
2-(Cyanomethyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 900932
2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 2501092

Frequently Asked Questions

What is the IUPAC name of Topiroxostat?
The IUPAC name of Topiroxostat (CID 5288320) is 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile.
What is the SMILES notation for Topiroxostat?
The canonical SMILES for Topiroxostat is N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1.
What is the InChIKey of Topiroxostat?
The InChIKey is UBVZQGOVTLIHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19).
What are the key properties of Topiroxostat?
Topiroxostat 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 Topiroxostat is sourced from PubChem (CID 5288320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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