2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C12H16N4O2 — CID 88544612

IUPAC2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOOC/C=C/c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H16N4O2/c1-4-17-18-7-5-6-11-14-12-13-9(2)8-10(3)16(12)15-11/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyRHXNVUUSWVECFZ-AATRIKPKSA-N
MW248.29 g/mol
LogP1.72
Rot. Bonds5

About 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 88544612) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID88544612
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOOC/C=C/c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H16N4O2/c1-4-17-18-7-5-6-11-14-12-13-9(2)8-10(3)16(12)15-11/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyRHXNVUUSWVECFZ-AATRIKPKSA-N
XLogP1.72
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 90025878
3-phenylprop-2-enyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 71953582
2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 854932
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanamine;dihydrochloride
CID 146050004
N-butan-2-yl-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47163756
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanamine
CID 82468858
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 20855075
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid
CID 61007778
1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol
CID 66636009
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)formamide
CID 124896200
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
CID 52729567

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 88544612) is 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCOOC/C=C/c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RHXNVUUSWVECFZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-17-18-7-5-6-11-14-12-13-9(2)8-10(3)16(12)15-11/h5-6,8H,4,7H2,1-3H3/b6-5+.
What are the key properties of 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 248.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 88544612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).