3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C18H20N8O2 — CID 58976162

IUPAC3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccnc(N2CCCCC2)n1
InChIInChI=1S/C18H20N8O2/c19-16-23-17(21-12-4-5-13-14(10-12)28-11-27-13)24-26(16)15-6-7-20-18(22-15)25-8-2-1-3-9-25/h4-7,10H,1-3,8-9,11H2,(H3,19,21,23,24)
InChIKeyBEDQFYPYHSEWNG-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.10
Rot. Bonds4

About 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976162) has the molecular formula C18H20N8O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID58976162
Molecular FormulaC18H20N8O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccnc(N2CCCCC2)n1
InChIInChI=1S/C18H20N8O2/c19-16-23-17(21-12-4-5-13-14(10-12)28-11-27-13)24-26(16)15-6-7-20-18(22-15)25-8-2-1-3-9-25/h4-7,10H,1-3,8-9,11H2,(H3,19,21,23,24)
InChIKeyBEDQFYPYHSEWNG-UHFFFAOYSA-N
XLogP2.10
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 58976162) is 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccnc(N2CCCCC2)n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is BEDQFYPYHSEWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2/c19-16-23-17(21-12-4-5-13-14(10-12)28-11-27-13)24-26(16)15-6-7-20-18(22-15)25-8-2-1-3-9-25/h4-7,10H,1-3,8-9,11H2,(H3,19,21,23,24).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 380.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).