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

C13H17N7O — CID 66281515

IUPAC2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C13H17N7O/c1-2-10(8-14)18-3-5-19(6-4-18)11-7-12-16-17-13(21)20(12)9-15-11/h7,9-10H,2-6H2,1H3,(H,17,21)
InChIKeyYKOLYILCKIEUDQ-UHFFFAOYSA-N
MW287.33 g/mol
LogP-0.16
Rot. Bonds3

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

2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile (PubChem CID 66281515) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile
PubChem CID66281515
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C13H17N7O/c1-2-10(8-14)18-3-5-19(6-4-18)11-7-12-16-17-13(21)20(12)9-15-11/h7,9-10H,2-6H2,1H3,(H,17,21)
InChIKeyYKOLYILCKIEUDQ-UHFFFAOYSA-N
XLogP-0.16
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-0.16
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]butanenitrile 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]butanenitrile?
The IUPAC name of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile (CID 66281515) is 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile is CCC(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]butanenitrile?
The InChIKey is YKOLYILCKIEUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c1-2-10(8-14)18-3-5-19(6-4-18)11-7-12-16-17-13(21)20(12)9-15-11/h7,9-10H,2-6H2,1H3,(H,17,21).
What are the key properties of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile?
2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]butanenitrile has a molecular weight of 287.33 g/mol, XLogP of -0.16, 3 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]butanenitrile is sourced from PubChem (CID 66281515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).