2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile

C9H13N5O — CID 107410472

IUPAC2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C9H13N5O/c10-3-6-13-4-1-8(2-5-13)14-7-11-12-9(14)15/h7-8H,1-2,4-6H2,(H,12,15)
InChIKeyIMCDLWGILNXEPS-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.27
Rot. Bonds2

About 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile

2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile (PubChem CID 107410472) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile
PubChem CID107410472
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C9H13N5O/c10-3-6-13-4-1-8(2-5-13)14-7-11-12-9(14)15/h7-8H,1-2,4-6H2,(H,12,15)
InChIKeyIMCDLWGILNXEPS-UHFFFAOYSA-N
XLogP-0.27
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile (CID 107410472) is 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile is N#CCN1CCC(n2cn[nH]c2=O)CC1.
What is the InChIKey of 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile?
The InChIKey is IMCDLWGILNXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c10-3-6-13-4-1-8(2-5-13)14-7-11-12-9(14)15/h7-8H,1-2,4-6H2,(H,12,15).
What are the key properties of 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile?
2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile has a molecular weight of 207.24 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 107410472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).