2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile

C12H15N7O — CID 66281514

IUPAC2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C12H15N7O/c1-9(7-13)17-2-4-18(5-3-17)10-6-11-15-16-12(20)19(11)8-14-10/h6,8-9H,2-5H2,1H3,(H,16,20)
InChIKeyOPHYHUJLFUCYQE-UHFFFAOYSA-N
MW273.30 g/mol
LogP-0.55
Rot. Bonds2

About 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile

2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile (PubChem CID 66281514) has the molecular formula C12H15N7O and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile
PubChem CID66281514
Molecular FormulaC12H15N7O
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C12H15N7O/c1-9(7-13)17-2-4-18(5-3-17)10-6-11-15-16-12(20)19(11)8-14-10/h6,8-9H,2-5H2,1H3,(H,16,20)
InChIKeyOPHYHUJLFUCYQE-UHFFFAOYSA-N
XLogP-0.55
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile 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-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile (CID 66281514) is 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(c2cc3n[nH]c(=O)n3cn2)CC1.
What is the InChIKey of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile?
The InChIKey is OPHYHUJLFUCYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O/c1-9(7-13)17-2-4-18(5-3-17)10-6-11-15-16-12(20)19(11)8-14-10/h6,8-9H,2-5H2,1H3,(H,16,20).
What are the key properties of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile?
2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile has a molecular weight of 273.30 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 66281514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).