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

C14H15N5O2 — CID 71589224

IUPAC1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nn(CCCCO)c2ncnn12
InChIInChI=1S/C14H15N5O2/c20-9-5-4-8-18-14-15-10-16-19(14)13(21)12(17-18)11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2
InChIKeyFQDHMFADWQTPNF-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.73
Rot. Bonds5

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

1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 71589224) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID71589224
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nn(CCCCO)c2ncnn12
InChIInChI=1S/C14H15N5O2/c20-9-5-4-8-18-14-15-10-16-19(14)13(21)12(17-18)11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2
InChIKeyFQDHMFADWQTPNF-UHFFFAOYSA-N
XLogP0.73
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 71589224) is 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is O=c1c(-c2ccccc2)nn(CCCCO)c2ncnn12.
What is the InChIKey of 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is FQDHMFADWQTPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c20-9-5-4-8-18-14-15-10-16-19(14)13(21)12(17-18)11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2.
What are the key properties of 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 285.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 71589224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).