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

C11H13N5O — CID 53143888

IUPAC2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
SMILESCCc1nc(C)c(C)c2nn(CC#N)c(=O)n12
InChIInChI=1S/C11H13N5O/c1-4-9-13-8(3)7(2)10-14-15(6-5-12)11(17)16(9)10/h4,6H2,1-3H3
InChIKeyYKLFFOJJGRXBDY-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.59
Rot. Bonds2

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

2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile (PubChem CID 53143888) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
PubChem CID53143888
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
SMILESCCc1nc(C)c(C)c2nn(CC#N)c(=O)n12
InChIInChI=1S/C11H13N5O/c1-4-9-13-8(3)7(2)10-14-15(6-5-12)11(17)16(9)10/h4,6H2,1-3H3
InChIKeyYKLFFOJJGRXBDY-UHFFFAOYSA-N
XLogP0.59
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The IUPAC name of 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile (CID 53143888) is 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The canonical SMILES for 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile is CCc1nc(C)c(C)c2nn(CC#N)c(=O)n12.
What is the InChIKey of 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The InChIKey is YKLFFOJJGRXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-4-9-13-8(3)7(2)10-14-15(6-5-12)11(17)16(9)10/h4,6H2,1-3H3.
What are the key properties of 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile has a molecular weight of 231.26 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile is sourced from PubChem (CID 53143888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).