1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol

C9H12N4O2 — CID 70006336

IUPAC1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(c1ncncn1)C(O)C=C
InChIInChI=1S/C9H12N4O2/c1-3-7(14)13(8(15)4-2)9-11-5-10-6-12-9/h3-8,14-15H,1-2H2
InChIKeyLKAFGGGPLJVRGP-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.31
Rot. Bonds5

About 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol

1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol (PubChem CID 70006336) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol
PubChem CID70006336
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(c1ncncn1)C(O)C=C
InChIInChI=1S/C9H12N4O2/c1-3-7(14)13(8(15)4-2)9-11-5-10-6-12-9/h3-8,14-15H,1-2H2
InChIKeyLKAFGGGPLJVRGP-UHFFFAOYSA-N
XLogP-0.31
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol?
The IUPAC name of 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol (CID 70006336) is 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol.
What is the SMILES notation for 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol?
The canonical SMILES for 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol is C=CC(O)N(c1ncncn1)C(O)C=C.
What is the InChIKey of 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol?
The InChIKey is LKAFGGGPLJVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-3-7(14)13(8(15)4-2)9-11-5-10-6-12-9/h3-8,14-15H,1-2H2.
What are the key properties of 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol?
1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol has a molecular weight of 208.22 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyprop-2-enyl(1,3,5-triazin-2-yl)amino]prop-2-en-1-ol is sourced from PubChem (CID 70006336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).