1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

C14H15N5O3S — CID 71589126

IUPAC1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCSc1nc2n(COCCO)nc(-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C14H15N5O3S/c1-23-13-15-14-18(9-22-8-7-20)16-11(12(21)19(14)17-13)10-5-3-2-4-6-10/h2-6,20H,7-9H2,1H3
InChIKeyFRBFWZDGZVSPGL-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.64
Rot. Bonds6

About 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 71589126) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID71589126
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCSc1nc2n(COCCO)nc(-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C14H15N5O3S/c1-23-13-15-14-18(9-22-8-7-20)16-11(12(21)19(14)17-13)10-5-3-2-4-6-10/h2-6,20H,7-9H2,1H3
InChIKeyFRBFWZDGZVSPGL-UHFFFAOYSA-N
XLogP0.64
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 71589126) is 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is CSc1nc2n(COCCO)nc(-c3ccccc3)c(=O)n2n1.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is FRBFWZDGZVSPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-23-13-15-14-18(9-22-8-7-20)16-11(12(21)19(14)17-13)10-5-3-2-4-6-10/h2-6,20H,7-9H2,1H3.
What are the key properties of 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 333.37 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 71589126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).