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

C13H13N5O2S — CID 71589129

IUPAC1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCSc1nc2n(CCO)nc(-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C13H13N5O2S/c1-21-12-14-13-17(7-8-19)15-10(11(20)18(13)16-12)9-5-3-2-4-6-9/h2-6,19H,7-8H2,1H3
InChIKeyUTRHTBFZXWUIHC-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.67
Rot. Bonds4

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

1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 71589129) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID71589129
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCSc1nc2n(CCO)nc(-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C13H13N5O2S/c1-21-12-14-13-17(7-8-19)15-10(11(20)18(13)16-12)9-5-3-2-4-6-9/h2-6,19H,7-8H2,1H3
InChIKeyUTRHTBFZXWUIHC-UHFFFAOYSA-N
XLogP0.67
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 71589129) is 1-(2-hydroxyethyl)-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-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is CSc1nc2n(CCO)nc(-c3ccccc3)c(=O)n2n1.
What is the InChIKey of 1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is UTRHTBFZXWUIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-21-12-14-13-17(7-8-19)15-10(11(20)18(13)16-12)9-5-3-2-4-6-9/h2-6,19H,7-8H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 303.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 71589129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).