3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene

C18H28N4O — CID 167462224

IUPAC3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)CC.CC.Cc1cc(=O)[nH]c2nnc(C)n12
InChIInChI=1S/C9H14.C7H8N4O.C2H6/c1-4-7-9(6-3)8-5-2;1-4-3-6(12)8-7-10-9-5(2)11(4)7;1-2/h4-5,7-8H,1,6H2,2-3H3;3H,1-2H3,(H,8,10,12);1-2H3/b8-5-,9-7-;;
InChIKeyLJHHPYHXBXYXRI-MVEZDBLTSA-N
MW316.45 g/mol
LogP4.15
Rot. Bonds3

About 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene

3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene (PubChem CID 167462224) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene.

Molecular Properties

Compound Name3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene
PubChem CID167462224
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)CC.CC.Cc1cc(=O)[nH]c2nnc(C)n12
InChIInChI=1S/C9H14.C7H8N4O.C2H6/c1-4-7-9(6-3)8-5-2;1-4-3-6(12)8-7-10-9-5(2)11(4)7;1-2/h4-5,7-8H,1,6H2,2-3H3;3H,1-2H3,(H,8,10,12);1-2H3/b8-5-,9-7-;;
InChIKeyLJHHPYHXBXYXRI-MVEZDBLTSA-N
XLogP4.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135984239
3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 155811456
2-Methyl-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 136773950
3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane
CID 167462298
2-Methyl-7-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 136773955
2-Methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 136773956
7-Cyclopropyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 136773962
7-Tert-butyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 136773972
7-Ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 136773974
7-tert-butyl-2-ethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137004067
2,7-Diethyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 137004073
7-Cyclopropyl-2-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 137004074

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene?
The IUPAC name of 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene (CID 167462224) is 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene.
What is the SMILES notation for 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene?
The canonical SMILES for 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene is C=C/C=C(\C=C/C)CC.CC.Cc1cc(=O)[nH]c2nnc(C)n12.
What is the InChIKey of 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene?
The InChIKey is LJHHPYHXBXYXRI-MVEZDBLTSA-N. The full InChI is InChI=1S/C9H14.C7H8N4O.C2H6/c1-4-7-9(6-3)8-5-2;1-4-3-6(12)8-7-10-9-5(2)11(4)7;1-2/h4-5,7-8H,1,6H2,2-3H3;3H,1-2H3,(H,8,10,12);1-2H3/b8-5-,9-7-;;.
What are the key properties of 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene?
3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene has a molecular weight of 316.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene is sourced from PubChem (CID 167462224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).