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

C12H15N5O — CID 53143870

IUPAC2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
SMILESCCc1cc2nn(CC#N)c(=O)n2c(C(C)C)n1
InChIInChI=1S/C12H15N5O/c1-4-9-7-10-15-16(6-5-13)12(18)17(10)11(14-9)8(2)3/h7-8H,4,6H2,1-3H3
InChIKeyGZIGUNYPDYRWLS-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.10
Rot. Bonds3

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

2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile (PubChem CID 53143870) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
PubChem CID53143870
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile
SMILESCCc1cc2nn(CC#N)c(=O)n2c(C(C)C)n1
InChIInChI=1S/C12H15N5O/c1-4-9-7-10-15-16(6-5-13)12(18)17(10)11(14-9)8(2)3/h7-8H,4,6H2,1-3H3
InChIKeyGZIGUNYPDYRWLS-UHFFFAOYSA-N
XLogP1.10
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The IUPAC name of 2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile (CID 53143870) is 2-(7-ethyl-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-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile is CCc1cc2nn(CC#N)c(=O)n2c(C(C)C)n1.
What is the InChIKey of 2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
The InChIKey is GZIGUNYPDYRWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-4-9-7-10-15-16(6-5-13)12(18)17(10)11(14-9)8(2)3/h7-8H,4,6H2,1-3H3.
What are the key properties of 2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile?
2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile has a molecular weight of 245.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetonitrile is sourced from PubChem (CID 53143870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).