3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

C10H13N5O — CID 116622801

IUPAC3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCC(C)n1ncnc1Cn1cnccc1=O
InChIInChI=1S/C10H13N5O/c1-8(2)15-9(12-6-13-15)5-14-7-11-4-3-10(14)16/h3-4,6-8H,5H2,1-2H3
InChIKeyNYAANJKHMBLIEM-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.46
Rot. Bonds3

About 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 116622801) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
PubChem CID116622801
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCC(C)n1ncnc1Cn1cnccc1=O
InChIInChI=1S/C10H13N5O/c1-8(2)15-9(12-6-13-15)5-14-7-11-4-3-10(14)16/h3-4,6-8H,5H2,1-2H3
InChIKeyNYAANJKHMBLIEM-UHFFFAOYSA-N
XLogP0.46
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (CID 116622801) is 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is CC(C)n1ncnc1Cn1cnccc1=O.
What is the InChIKey of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is NYAANJKHMBLIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c1-8(2)15-9(12-6-13-15)5-14-7-11-4-3-10(14)16/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 219.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 116622801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).