3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one

C9H16N6O — CID 82509691

IUPAC3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one
SMILESNc1n[nH]c(CCC(=O)N2CCNCC2)n1
InChIInChI=1S/C9H16N6O/c10-9-12-7(13-14-9)1-2-8(16)15-5-3-11-4-6-15/h11H,1-6H2,(H3,10,12,13,14)
InChIKeyBURWLLXFIVJNKR-UHFFFAOYSA-N
MW224.27 g/mol
LogP-1.25
Rot. Bonds3

About 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one

3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one (PubChem CID 82509691) has the molecular formula C9H16N6O and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one
PubChem CID82509691
Molecular FormulaC9H16N6O
Molecular Weight224.27 g/mol
Exact Mass224.14
IUPAC Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one
SMILESNc1n[nH]c(CCC(=O)N2CCNCC2)n1
InChIInChI=1S/C9H16N6O/c10-9-12-7(13-14-9)1-2-8(16)15-5-3-11-4-6-15/h11H,1-6H2,(H3,10,12,13,14)
InChIKeyBURWLLXFIVJNKR-UHFFFAOYSA-N
XLogP-1.25
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one (CID 82509691) is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one is Nc1n[nH]c(CCC(=O)N2CCNCC2)n1.
What is the InChIKey of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is BURWLLXFIVJNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O/c10-9-12-7(13-14-9)1-2-8(16)15-5-3-11-4-6-15/h11H,1-6H2,(H3,10,12,13,14).
What are the key properties of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one?
3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 224.27 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82509691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).