4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one

C9H13N5O2 — CID 60718090

IUPAC4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
SMILESO=C1CN(C(=O)CCn2cncn2)CCN1
InChIInChI=1S/C9H13N5O2/c15-8-5-13(4-2-11-8)9(16)1-3-14-7-10-6-12-14/h6-7H,1-5H2,(H,11,15)
InChIKeyDRAADOPGXCRSDJ-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.37
Rot. Bonds3

About 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one

4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one (PubChem CID 60718090) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
PubChem CID60718090
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
SMILESO=C1CN(C(=O)CCn2cncn2)CCN1
InChIInChI=1S/C9H13N5O2/c15-8-5-13(4-2-11-8)9(16)1-3-14-7-10-6-12-14/h6-7H,1-5H2,(H,11,15)
InChIKeyDRAADOPGXCRSDJ-UHFFFAOYSA-N
XLogP-1.37
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
The IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one (CID 60718090) is 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
The canonical SMILES for 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one is O=C1CN(C(=O)CCn2cncn2)CCN1.
What is the InChIKey of 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
The InChIKey is DRAADOPGXCRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c15-8-5-13(4-2-11-8)9(16)1-3-14-7-10-6-12-14/h6-7H,1-5H2,(H,11,15).
What are the key properties of 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one has a molecular weight of 223.24 g/mol, XLogP of -1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one is sourced from PubChem (CID 60718090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).