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

C14H13N5O2 — CID 71589134

IUPAC1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nn(C/C=C\CO)c2ncnn12
InChIInChI=1S/C14H13N5O2/c20-9-5-4-8-18-14-15-10-16-19(14)13(21)12(17-18)11-6-2-1-3-7-11/h1-7,10,20H,8-9H2/b5-4-
InChIKeyRZKYZYVNSJHCLF-PLNGDYQASA-N
MW283.29 g/mol
LogP0.50
Rot. Bonds4

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

1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 71589134) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID71589134
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nn(C/C=C\CO)c2ncnn12
InChIInChI=1S/C14H13N5O2/c20-9-5-4-8-18-14-15-10-16-19(14)13(21)12(17-18)11-6-2-1-3-7-11/h1-7,10,20H,8-9H2/b5-4-
InChIKeyRZKYZYVNSJHCLF-PLNGDYQASA-N
XLogP0.50
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.50
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]-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]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 71589134) is 1-[(Z)-4-hydroxybut-2-enyl]-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]-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]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is O=c1c(-c2ccccc2)nn(C/C=C\CO)c2ncnn12.
What is the InChIKey of 1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is RZKYZYVNSJHCLF-PLNGDYQASA-N. The full InChI is InChI=1S/C14H13N5O2/c20-9-5-4-8-18-14-15-10-16-19(14)13(21)12(17-18)11-6-2-1-3-7-11/h1-7,10,20H,8-9H2/b5-4-.
What are the key properties of 1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
1-[(Z)-4-hydroxybut-2-enyl]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 283.29 g/mol, XLogP of 0.50, 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]-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 71589134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).