1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

C15H15N5O2 — CID 71589222

IUPAC1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCc1nc2n(C/C=C\CO)nc(-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C15H15N5O2/c1-11-16-15-19(9-5-6-10-21)18-13(14(22)20(15)17-11)12-7-3-2-4-8-12/h2-8,21H,9-10H2,1H3/b6-5-
InChIKeyQKGOIRCFNJBPQG-WAYWQWQTSA-N
MW297.32 g/mol
LogP0.81
Rot. Bonds4

About 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 71589222) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID71589222
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCc1nc2n(C/C=C\CO)nc(-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C15H15N5O2/c1-11-16-15-19(9-5-6-10-21)18-13(14(22)20(15)17-11)12-7-3-2-4-8-12/h2-8,21H,9-10H2,1H3/b6-5-
InChIKeyQKGOIRCFNJBPQG-WAYWQWQTSA-N
XLogP0.81
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 71589222) is 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is Cc1nc2n(C/C=C\CO)nc(-c3ccccc3)c(=O)n2n1.
What is the InChIKey of 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is QKGOIRCFNJBPQG-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-11-16-15-19(9-5-6-10-21)18-13(14(22)20(15)17-11)12-7-3-2-4-8-12/h2-8,21H,9-10H2,1H3/b6-5-.
What are the key properties of 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 297.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-hydroxybut-2-enyl]-7-methyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 71589222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).