2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile

C13H17N5O — CID 53143894

IUPAC2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
SMILESCCc1nc(C(C)C)n2c(=O)n(CC#N)nc2c1C
InChIInChI=1S/C13H17N5O/c1-5-10-9(4)12-16-17(7-6-14)13(19)18(12)11(15-10)8(2)3/h8H,5,7H2,1-4H3
InChIKeyNWVBEBYCHJAACY-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.41
Rot. Bonds3

About 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile

2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile (PubChem CID 53143894) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
PubChem CID53143894
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
SMILESCCc1nc(C(C)C)n2c(=O)n(CC#N)nc2c1C
InChIInChI=1S/C13H17N5O/c1-5-10-9(4)12-16-17(7-6-14)13(19)18(12)11(15-10)8(2)3/h8H,5,7H2,1-4H3
InChIKeyNWVBEBYCHJAACY-UHFFFAOYSA-N
XLogP1.41
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The IUPAC name of 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile (CID 53143894) is 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile is CCc1nc(C(C)C)n2c(=O)n(CC#N)nc2c1C.
What is the InChIKey of 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The InChIKey is NWVBEBYCHJAACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-5-10-9(4)12-16-17(7-6-14)13(19)18(12)11(15-10)8(2)3/h8H,5,7H2,1-4H3.
What are the key properties of 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile has a molecular weight of 259.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-8-methyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile is sourced from PubChem (CID 53143894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).