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

C11H17N5O2 — CID 63607225

IUPAC3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCn1cncn1
InChIInChI=1S/C11H17N5O2/c1-11(2)10(18)13-4-6-16(11)9(17)3-5-15-8-12-7-14-15/h7-8H,3-6H2,1-2H3,(H,13,18)
InChIKeyZGVOPXWKDWICPK-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.59
Rot. Bonds3

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

3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one (PubChem CID 63607225) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
PubChem CID63607225
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCn1cncn1
InChIInChI=1S/C11H17N5O2/c1-11(2)10(18)13-4-6-16(11)9(17)3-5-15-8-12-7-14-15/h7-8H,3-6H2,1-2H3,(H,13,18)
InChIKeyZGVOPXWKDWICPK-UHFFFAOYSA-N
XLogP-0.59
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one (CID 63607225) is 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CCn1cncn1.
What is the InChIKey of 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
The InChIKey is ZGVOPXWKDWICPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-11(2)10(18)13-4-6-16(11)9(17)3-5-15-8-12-7-14-15/h7-8H,3-6H2,1-2H3,(H,13,18).
What are the key properties of 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one?
3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one has a molecular weight of 251.29 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one is sourced from PubChem (CID 63607225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).