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

C11H17N5O — CID 66283150

IUPAC5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H17N5O/c1-7(2)4-5-12-9-6-10-14-15-11(17)16(10)8(3)13-9/h6-7,12H,4-5H2,1-3H3,(H,15,17)
InChIKeyQUARFPGVLBKLFX-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.18
Rot. Bonds4

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

5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283150) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283150
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H17N5O/c1-7(2)4-5-12-9-6-10-14-15-11(17)16(10)8(3)13-9/h6-7,12H,4-5H2,1-3H3,(H,15,17)
InChIKeyQUARFPGVLBKLFX-UHFFFAOYSA-N
XLogP1.18
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283150) is 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCC(C)C)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QUARFPGVLBKLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-7(2)4-5-12-9-6-10-14-15-11(17)16(10)8(3)13-9/h6-7,12H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 235.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).