4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile

C13H10N6O — CID 66284251

IUPAC4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C13H10N6O/c1-18(10-4-2-9(7-14)3-5-10)11-6-12-16-17-13(20)19(12)8-15-11/h2-6,8H,1H3,(H,17,20)
InChIKeyURILUVRQNKZDCK-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.06
Rot. Bonds2

About 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile

4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile (PubChem CID 66284251) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile
PubChem CID66284251
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C13H10N6O/c1-18(10-4-2-9(7-14)3-5-10)11-6-12-16-17-13(20)19(12)8-15-11/h2-6,8H,1H3,(H,17,20)
InChIKeyURILUVRQNKZDCK-UHFFFAOYSA-N
XLogP1.06
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile?
The IUPAC name of 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile (CID 66284251) is 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile?
The canonical SMILES for 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile is CN(c1ccc(C#N)cc1)c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile?
The InChIKey is URILUVRQNKZDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O/c1-18(10-4-2-9(7-14)3-5-10)11-6-12-16-17-13(20)19(12)8-15-11/h2-6,8H,1H3,(H,17,20).
What are the key properties of 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile?
4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile has a molecular weight of 266.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile is sourced from PubChem (CID 66284251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).