5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine

C19H22N8O2 — CID 58976759

IUPAC5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2cc(-n3nc(N)nc3Nc3ccc4c(c3)OCO4)ccn2)CC1
InChIInChI=1S/C19H22N8O2/c1-25-6-8-26(9-7-25)17-11-14(4-5-21-17)27-19(23-18(20)24-27)22-13-2-3-15-16(10-13)29-12-28-15/h2-5,10-11H,6-9,12H2,1H3,(H3,20,22,23,24)
InChIKeyRJCNTXWQWGCDAX-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.47
Rot. Bonds4

About 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine

5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976759) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine
PubChem CID58976759
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2cc(-n3nc(N)nc3Nc3ccc4c(c3)OCO4)ccn2)CC1
InChIInChI=1S/C19H22N8O2/c1-25-6-8-26(9-7-25)17-11-14(4-5-21-17)27-19(23-18(20)24-27)22-13-2-3-15-16(10-13)29-12-28-15/h2-5,10-11H,6-9,12H2,1H3,(H3,20,22,23,24)
InChIKeyRJCNTXWQWGCDAX-UHFFFAOYSA-N
XLogP1.47
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 58976759) is 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine is CN1CCN(c2cc(-n3nc(N)nc3Nc3ccc4c(c3)OCO4)ccn2)CC1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is RJCNTXWQWGCDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-25-6-8-26(9-7-25)17-11-14(4-5-21-17)27-19(23-18(20)24-27)22-13-2-3-15-16(10-13)29-12-28-15/h2-5,10-11H,6-9,12H2,1H3,(H3,20,22,23,24).
What are the key properties of 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine?
5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 394.44 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).