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

C10H9F3N6OS — CID 122468952

IUPAC8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
SMILESCC1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C=O
InChIInChI=1S/C10H9F3N6OS/c1-5-6-15-16-7(19(6)3-2-18(5)4-20)8-14-9(17-21-8)10(11,12)13/h4-5H,2-3H2,1H3
InChIKeyDUPSUODSLLMJSJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.35
Rot. Bonds2

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

8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (PubChem CID 122468952) has the molecular formula C10H9F3N6OS and a molecular weight of 318.28 g/mol. Its IUPAC name is 8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde.

Molecular Properties

Compound Name8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
PubChem CID122468952
Molecular FormulaC10H9F3N6OS
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
SMILESCC1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C=O
InChIInChI=1S/C10H9F3N6OS/c1-5-6-15-16-7(19(6)3-2-18(5)4-20)8-14-9(17-21-8)10(11,12)13/h4-5H,2-3H2,1H3
InChIKeyDUPSUODSLLMJSJ-UHFFFAOYSA-N
XLogP1.35
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.35
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 8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The IUPAC name of 8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (CID 122468952) is 8-methyl-3-[3-(trifluoromethyl)-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 8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The canonical SMILES for 8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde is CC1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C=O.
What is the InChIKey of 8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The InChIKey is DUPSUODSLLMJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6OS/c1-5-6-15-16-7(19(6)3-2-18(5)4-20)8-14-9(17-21-8)10(11,12)13/h4-5H,2-3H2,1H3.
What are the key properties of 8-methyl-3-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
8-methyl-3-[3-(trifluoromethyl)-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 318.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[3-(trifluoromethyl)-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 122468952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).