5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H16N4O — CID 53143887

IUPAC5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCn1nc2c(C)c(C)nc(CC)n2c1=O
InChIInChI=1S/C12H16N4O/c1-5-7-15-12(17)16-10(6-2)13-9(4)8(3)11(16)14-15/h5H,1,6-7H2,2-4H3
InChIKeyWDTZJFLQVHHRTF-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.26
Rot. Bonds3

About 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 53143887) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID53143887
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCn1nc2c(C)c(C)nc(CC)n2c1=O
InChIInChI=1S/C12H16N4O/c1-5-7-15-12(17)16-10(6-2)13-9(4)8(3)11(16)14-15/h5H,1,6-7H2,2-4H3
InChIKeyWDTZJFLQVHHRTF-UHFFFAOYSA-N
XLogP1.26
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 53143887) is 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C=CCn1nc2c(C)c(C)nc(CC)n2c1=O.
What is the InChIKey of 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WDTZJFLQVHHRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-5-7-15-12(17)16-10(6-2)13-9(4)8(3)11(16)14-15/h5H,1,6-7H2,2-4H3.
What are the key properties of 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 232.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7,8-dimethyl-2-prop-2-enyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 53143887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).