7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H19N7O — CID 66282891

IUPAC7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN1CCN(CCNc2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C12H19N7O/c1-17-4-6-18(7-5-17)3-2-13-10-8-11-15-16-12(20)19(11)9-14-10/h8-9,13H,2-7H2,1H3,(H,16,20)
InChIKeyVLYVVMNBPDQYDS-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.92
Rot. Bonds4

About 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282891) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282891
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN1CCN(CCNc2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C12H19N7O/c1-17-4-6-18(7-5-17)3-2-13-10-8-11-15-16-12(20)19(11)9-14-10/h8-9,13H,2-7H2,1H3,(H,16,20)
InChIKeyVLYVVMNBPDQYDS-UHFFFAOYSA-N
XLogP-0.92
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282891) is 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CN1CCN(CCNc2cc3n[nH]c(=O)n3cn2)CC1.
What is the InChIKey of 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VLYVVMNBPDQYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-17-4-6-18(7-5-17)3-2-13-10-8-11-15-16-12(20)19(11)9-14-10/h8-9,13H,2-7H2,1H3,(H,16,20).
What are the key properties of 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 277.33 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).