(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate

C18H19N5O2 — CID 10830763

IUPAC(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate
SMILESCO/C([O-])=C/C=N/c1nn2c(C)cc(C)nc2[n+]1Cc1ccccc1
InChIInChI=1S/C18H19N5O2/c1-13-11-14(2)23-18(20-13)22(12-15-7-5-4-6-8-15)17(21-23)19-10-9-16(24)25-3/h4-11H,12H2,1-3H3
InChIKeySTTNDKFOGRUIMP-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.23
Rot. Bonds5

About (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate

(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate (PubChem CID 10830763) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate.

Molecular Properties

Compound Name(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate
PubChem CID10830763
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate
SMILESCO/C([O-])=C/C=N/c1nn2c(C)cc(C)nc2[n+]1Cc1ccccc1
InChIInChI=1S/C18H19N5O2/c1-13-11-14(2)23-18(20-13)22(12-15-7-5-4-6-8-15)17(21-23)19-10-9-16(24)25-3/h4-11H,12H2,1-3H3
InChIKeySTTNDKFOGRUIMP-UHFFFAOYSA-N
XLogP1.23
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate with MolForge

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Related Compounds

dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
CID 10715700
3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
CID 677351
methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine
CID 10785057
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26899346
N-benzyl-2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 171619030
dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
CID 10639322
methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 57412729
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26956926
N'-[2-(2-benzylphenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 7780034
5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 129440524
4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 839943
1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381

Frequently Asked Questions

What is the IUPAC name of (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate?
The IUPAC name of (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate (CID 10830763) is (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate.
What is the SMILES notation for (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate?
The canonical SMILES for (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate is CO/C([O-])=C/C=N/c1nn2c(C)cc(C)nc2[n+]1Cc1ccccc1.
What is the InChIKey of (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate?
The InChIKey is STTNDKFOGRUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-13-11-14(2)23-18(20-13)22(12-15-7-5-4-6-8-15)17(21-23)19-10-9-16(24)25-3/h4-11H,12H2,1-3H3.
What are the key properties of (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate?
(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate has a molecular weight of 337.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate is sourced from PubChem (CID 10830763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).