1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one

C10H17N5O — CID 82509579

IUPAC1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCNCC1)n1cncn1
InChIInChI=1S/C10H17N5O/c1-2-9(15-8-12-7-13-15)10(16)14-5-3-11-4-6-14/h7-9,11H,2-6H2,1H3
InChIKeyNRPLKKNBVZEEEZ-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.34
Rot. Bonds3

About 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one

1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 82509579) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID82509579
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCNCC1)n1cncn1
InChIInChI=1S/C10H17N5O/c1-2-9(15-8-12-7-13-15)10(16)14-5-3-11-4-6-14/h7-9,11H,2-6H2,1H3
InChIKeyNRPLKKNBVZEEEZ-UHFFFAOYSA-N
XLogP-0.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one (CID 82509579) is 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one is CCC(C(=O)N1CCNCC1)n1cncn1.
What is the InChIKey of 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is NRPLKKNBVZEEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c1-2-9(15-8-12-7-13-15)10(16)14-5-3-11-4-6-14/h7-9,11H,2-6H2,1H3.
What are the key properties of 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one?
1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 223.28 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 82509579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).