2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H18N4O2 — CID 134441078

IUPAC2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CCCO)[nH]n2c(=O)c1C(C)C
InChIInChI=1S/C12H18N4O2/c1-7(2)10-8(3)13-12-14-9(5-4-6-17)15-16(12)11(10)18/h7,17H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyAUFBGYSJIKHZCR-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.77
Rot. Bonds4

About 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134441078) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134441078
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CCCO)[nH]n2c(=O)c1C(C)C
InChIInChI=1S/C12H18N4O2/c1-7(2)10-8(3)13-12-14-9(5-4-6-17)15-16(12)11(10)18/h7,17H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyAUFBGYSJIKHZCR-UHFFFAOYSA-N
XLogP0.77
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134441078) is 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CCCO)[nH]n2c(=O)c1C(C)C.
What is the InChIKey of 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AUFBGYSJIKHZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-7(2)10-8(3)13-12-14-9(5-4-6-17)15-16(12)11(10)18/h7,17H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 250.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5-methyl-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134441078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).