5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H19N5O — CID 66282766

IUPAC5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC(C)CC(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H19N5O/c1-7(2)5-8(3)13-10-6-11-15-16-12(18)17(11)9(4)14-10/h6-8,13H,5H2,1-4H3,(H,16,18)
InChIKeyBKSFRWRUZJJSDC-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.57
Rot. Bonds4

About 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282766) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282766
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC(C)CC(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H19N5O/c1-7(2)5-8(3)13-10-6-11-15-16-12(18)17(11)9(4)14-10/h6-8,13H,5H2,1-4H3,(H,16,18)
InChIKeyBKSFRWRUZJJSDC-UHFFFAOYSA-N
XLogP1.57
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282766) is 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC(C)CC(C)C)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BKSFRWRUZJJSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-7(2)5-8(3)13-10-6-11-15-16-12(18)17(11)9(4)14-10/h6-8,13H,5H2,1-4H3,(H,16,18).
What are the key properties of 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 249.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).