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

C14H14N4O2S — CID 79976603

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCc1cc(C(=O)N2CCn3cnnc3C2)sc1C#CCO
InChIInChI=1S/C14H14N4O2S/c1-10-7-12(21-11(10)3-2-6-19)14(20)17-4-5-18-9-15-16-13(18)8-17/h7,9,19H,4-6,8H2,1H3
InChIKeyUBOYVZXAUPHVQA-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.65
Rot. Bonds1

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

6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone (PubChem CID 79976603) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
PubChem CID79976603
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCc1cc(C(=O)N2CCn3cnnc3C2)sc1C#CCO
InChIInChI=1S/C14H14N4O2S/c1-10-7-12(21-11(10)3-2-6-19)14(20)17-4-5-18-9-15-16-13(18)8-17/h7,9,19H,4-6,8H2,1H3
InChIKeyUBOYVZXAUPHVQA-UHFFFAOYSA-N
XLogP0.65
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone (CID 79976603) is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone is Cc1cc(C(=O)N2CCn3cnnc3C2)sc1C#CCO.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
The InChIKey is UBOYVZXAUPHVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-10-7-12(21-11(10)3-2-6-19)14(20)17-4-5-18-9-15-16-13(18)8-17/h7,9,19H,4-6,8H2,1H3.
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone has a molecular weight of 302.36 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone is sourced from PubChem (CID 79976603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).