3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride

C6H13Cl2N5O — CID 167725938

IUPAC3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]nc(N2CCNCC2)[nH]1
InChIInChI=1S/C6H11N5O.2ClH/c12-6-8-5(9-10-6)11-3-1-7-2-4-11;;/h7H,1-4H2,(H2,8,9,10,12);2*1H
InChIKeyVBQDECAOKIYIEV-UHFFFAOYSA-N
MW242.11 g/mol
LogP-0.65
Rot. Bonds1

About 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride

3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride (PubChem CID 167725938) has the molecular formula C6H13Cl2N5O and a molecular weight of 242.11 g/mol. Its IUPAC name is 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride.

Molecular Properties

Compound Name3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride
PubChem CID167725938
Molecular FormulaC6H13Cl2N5O
Molecular Weight242.11 g/mol
Exact Mass241.05
IUPAC Name3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]nc(N2CCNCC2)[nH]1
InChIInChI=1S/C6H11N5O.2ClH/c12-6-8-5(9-10-6)11-3-1-7-2-4-11;;/h7H,1-4H2,(H2,8,9,10,12);2*1H
InChIKeyVBQDECAOKIYIEV-UHFFFAOYSA-N
XLogP-0.65
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride?
The IUPAC name of 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride (CID 167725938) is 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride.
What is the SMILES notation for 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride?
The canonical SMILES for 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride is Cl.Cl.O=c1[nH]nc(N2CCNCC2)[nH]1.
What is the InChIKey of 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride?
The InChIKey is VBQDECAOKIYIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O.2ClH/c12-6-8-5(9-10-6)11-3-1-7-2-4-11;;/h7H,1-4H2,(H2,8,9,10,12);2*1H.
What are the key properties of 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride?
3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride has a molecular weight of 242.11 g/mol, XLogP of -0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one;dihydrochloride is sourced from PubChem (CID 167725938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).