3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole

C9H12N6S — CID 71550324

IUPAC3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole
SMILESCc1nsc(-c2nnc3n2CCN[C@H]3C)n1
InChIInChI=1S/C9H12N6S/c1-5-7-12-13-8(15(7)4-3-10-5)9-11-6(2)14-16-9/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyZBOTZOCIHCIMQA-YFKPBYRVSA-N
MW236.30 g/mol
LogP0.77
Rot. Bonds1

About 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole

3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole (PubChem CID 71550324) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole
PubChem CID71550324
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole
SMILESCc1nsc(-c2nnc3n2CCN[C@H]3C)n1
InChIInChI=1S/C9H12N6S/c1-5-7-12-13-8(15(7)4-3-10-5)9-11-6(2)14-16-9/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyZBOTZOCIHCIMQA-YFKPBYRVSA-N
XLogP0.77
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole (CID 71550324) is 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole is Cc1nsc(-c2nnc3n2CCN[C@H]3C)n1.
What is the InChIKey of 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole?
The InChIKey is ZBOTZOCIHCIMQA-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N6S/c1-5-7-12-13-8(15(7)4-3-10-5)9-11-6(2)14-16-9/h5,10H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole?
3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole has a molecular weight of 236.30 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(8S)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71550324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).