3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde

C9H10N6OS — CID 122619502

IUPAC3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
SMILESCc1nsc(-c2nnc3n2CCN(C=O)C3)n1
InChIInChI=1S/C9H10N6OS/c1-6-10-9(17-13-6)8-12-11-7-4-14(5-16)2-3-15(7)8/h5H,2-4H2,1H3
InChIKeyJORGIBAMHAIFDX-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.08
Rot. Bonds2

About 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde

3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (PubChem CID 122619502) has the molecular formula C9H10N6OS and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
PubChem CID122619502
Molecular FormulaC9H10N6OS
Molecular Weight250.29 g/mol
Exact Mass250.06
IUPAC Name3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
SMILESCc1nsc(-c2nnc3n2CCN(C=O)C3)n1
InChIInChI=1S/C9H10N6OS/c1-6-10-9(17-13-6)8-12-11-7-4-14(5-16)2-3-15(7)8/h5H,2-4H2,1H3
InChIKeyJORGIBAMHAIFDX-UHFFFAOYSA-N
XLogP0.08
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The IUPAC name of 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (CID 122619502) is 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde.
What is the SMILES notation for 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The canonical SMILES for 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde is Cc1nsc(-c2nnc3n2CCN(C=O)C3)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The InChIKey is JORGIBAMHAIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6OS/c1-6-10-9(17-13-6)8-12-11-7-4-14(5-16)2-3-15(7)8/h5H,2-4H2,1H3.
What are the key properties of 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde has a molecular weight of 250.29 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde is sourced from PubChem (CID 122619502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).