4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C10H13N7O — CID 80873486

IUPAC4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC/C=C/COc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C10H13N7O/c1-3-4-5-18-10-15-8(11-2)14-9(16-10)17-7-12-6-13-17/h3-4,6-7H,5H2,1-2H3,(H,11,14,15,16)/b4-3+
InChIKeyUGJOEVSIHMFALU-ONEGZZNKSA-N
MW247.26 g/mol
LogP0.45
Rot. Bonds5

About 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80873486) has the molecular formula C10H13N7O and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80873486
Molecular FormulaC10H13N7O
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC/C=C/COc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C10H13N7O/c1-3-4-5-18-10-15-8(11-2)14-9(16-10)17-7-12-6-13-17/h3-4,6-7H,5H2,1-2H3,(H,11,14,15,16)/b4-3+
InChIKeyUGJOEVSIHMFALU-ONEGZZNKSA-N
XLogP0.45
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-ethoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853680
4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861914
N-methyl-4-(thiophen-2-ylmethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80873050
N-methyl-4-(1,2,4-triazol-1-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazin-2-amine
CID 80877877
4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80875114
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702
N-ethyl-4-(3-methylbutoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80858159
4-[(E)-but-2-enoxy]-N-propyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80873212
N-ethyl-4-(2-methoxyethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80860019
N-methyl-4-(2-methylcyclohexyl)oxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80844946
4-N-methyl-2-N-(3-methylpentan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80803827
4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80866982

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80873486) is 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is C/C=C/COc1nc(NC)nc(-n2cncn2)n1.
What is the InChIKey of 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is UGJOEVSIHMFALU-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13N7O/c1-3-4-5-18-10-15-8(11-2)14-9(16-10)17-7-12-6-13-17/h3-4,6-7H,5H2,1-2H3,(H,11,14,15,16)/b4-3+.
What are the key properties of 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 247.26 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80873486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).