5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H16N6O — CID 114694689

IUPAC5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC2=CCNCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H16N6O/c1-8-15-10(6-11-16-17-12(19)18(8)11)14-7-9-2-4-13-5-3-9/h2,6,13-14H,3-5,7H2,1H3,(H,17,19)
InChIKeyWOBGUJNRKCOSTD-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.06
Rot. Bonds3

About 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 114694689) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID114694689
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC2=CCNCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H16N6O/c1-8-15-10(6-11-16-17-12(19)18(8)11)14-7-9-2-4-13-5-3-9/h2,6,13-14H,3-5,7H2,1H3,(H,17,19)
InChIKeyWOBGUJNRKCOSTD-UHFFFAOYSA-N
XLogP0.06
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 114694689) is 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC2=CCNCC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WOBGUJNRKCOSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-8-15-10(6-11-16-17-12(19)18(8)11)14-7-9-2-4-13-5-3-9/h2,6,13-14H,3-5,7H2,1H3,(H,17,19).
What are the key properties of 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 260.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 114694689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).