4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane

C20H24N6O2S — CID 172564081

IUPAC4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.S=c1[nH]nc(-c2cccc(N3CCNCC3)n2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N6O2S.C2H6/c27-18-22-21-17(24(18)12-4-5-14-15(10-12)26-11-25-14)13-2-1-3-16(20-13)23-8-6-19-7-9-23;1-2/h1-5,10,19H,6-9,11H2,(H,22,27);1-2H3
InChIKeyDFYMTGAFTKKEES-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.16
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane

4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane (PubChem CID 172564081) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane
PubChem CID172564081
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.S=c1[nH]nc(-c2cccc(N3CCNCC3)n2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N6O2S.C2H6/c27-18-22-21-17(24(18)12-4-5-14-15(10-12)26-11-25-14)13-2-1-3-16(20-13)23-8-6-19-7-9-23;1-2/h1-5,10,19H,6-9,11H2,(H,22,27);1-2H3
InChIKeyDFYMTGAFTKKEES-UHFFFAOYSA-N
XLogP3.16
TPSA80.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane (CID 172564081) is 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane is CC.S=c1[nH]nc(-c2cccc(N3CCNCC3)n2)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane?
The InChIKey is DFYMTGAFTKKEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S.C2H6/c27-18-22-21-17(24(18)12-4-5-14-15(10-12)26-11-25-14)13-2-1-3-16(20-13)23-8-6-19-7-9-23;1-2/h1-5,10,19H,6-9,11H2,(H,22,27);1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane?
4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane has a molecular weight of 412.52 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-1,2,4-triazole-5-thione;ethane is sourced from PubChem (CID 172564081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).