6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone

C12H12N4OS — CID 107030887

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CCn2cnnc2C1
InChIInChI=1S/C12H12N4OS/c17-12(9-3-1-2-4-10(9)18)15-5-6-16-8-13-14-11(16)7-15/h1-4,8,18H,5-7H2
InChIKeyKIECNUWIIRICPK-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.22
Rot. Bonds1

About 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone

6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone (PubChem CID 107030887) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone
PubChem CID107030887
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CCn2cnnc2C1
InChIInChI=1S/C12H12N4OS/c17-12(9-3-1-2-4-10(9)18)15-5-6-16-8-13-14-11(16)7-15/h1-4,8,18H,5-7H2
InChIKeyKIECNUWIIRICPK-UHFFFAOYSA-N
XLogP1.22
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone (CID 107030887) is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone is O=C(c1ccccc1S)N1CCn2cnnc2C1.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone?
The InChIKey is KIECNUWIIRICPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c17-12(9-3-1-2-4-10(9)18)15-5-6-16-8-13-14-11(16)7-15/h1-4,8,18H,5-7H2.
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone?
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone has a molecular weight of 260.32 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone is sourced from PubChem (CID 107030887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).