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

C12H15N7O — CID 106105503

IUPAC5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCc2ccn(C)n2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H15N7O/c1-8-14-10(7-11-15-16-12(20)19(8)11)13-5-3-9-4-6-18(2)17-9/h4,6-7,13H,3,5H2,1-2H3,(H,16,20)
InChIKeyBVQKUTJERFSBMO-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.11
Rot. Bonds4

About 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106105503) has the molecular formula C12H15N7O and a molecular weight of 273.30 g/mol. Its IUPAC name is 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106105503
Molecular FormulaC12H15N7O
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCc2ccn(C)n2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H15N7O/c1-8-14-10(7-11-15-16-12(20)19(8)11)13-5-3-9-4-6-18(2)17-9/h4,6-7,13H,3,5H2,1-2H3,(H,16,20)
InChIKeyBVQKUTJERFSBMO-UHFFFAOYSA-N
XLogP0.11
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106105503) is 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCc2ccn(C)n2)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BVQKUTJERFSBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O/c1-8-14-10(7-11-15-16-12(20)19(8)11)13-5-3-9-4-6-18(2)17-9/h4,6-7,13H,3,5H2,1-2H3,(H,16,20).
What are the key properties of 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 273.30 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106105503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).