[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid

C15H14N3O3P — CID 142351616

IUPAC[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(P(=O)(O)O)n1
InChIInChI=1S/C15H14N3O3P/c1-3-8-11(4-2)13-16-14(12-9-6-5-7-10-12)18-15(17-13)22(19,20)21/h3-10H,1-2H2,(H2,19,20,21)/b11-8+
InChIKeyGVXDXTOKKOWAKJ-DHZHZOJOSA-N
MW315.27 g/mol
LogP2.10
Rot. Bonds5

About [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid

[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid (PubChem CID 142351616) has the molecular formula C15H14N3O3P and a molecular weight of 315.27 g/mol. Its IUPAC name is [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid
PubChem CID142351616
Molecular FormulaC15H14N3O3P
Molecular Weight315.27 g/mol
Exact Mass315.08
IUPAC Name[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(P(=O)(O)O)n1
InChIInChI=1S/C15H14N3O3P/c1-3-8-11(4-2)13-16-14(12-9-6-5-7-10-12)18-15(17-13)22(19,20)21/h3-10H,1-2H2,(H2,19,20,21)/b11-8+
InChIKeyGVXDXTOKKOWAKJ-DHZHZOJOSA-N
XLogP2.10
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid?
The IUPAC name of [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid (CID 142351616) is [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid.
What is the SMILES notation for [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid?
The canonical SMILES for [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(P(=O)(O)O)n1.
What is the InChIKey of [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid?
The InChIKey is GVXDXTOKKOWAKJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H14N3O3P/c1-3-8-11(4-2)13-16-14(12-9-6-5-7-10-12)18-15(17-13)22(19,20)21/h3-10H,1-2H2,(H2,19,20,21)/b11-8+.
What are the key properties of [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid?
[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid has a molecular weight of 315.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid is sourced from PubChem (CID 142351616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).