3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C10H10N6S — CID 127044052

IUPAC3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESC1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1
InChIInChI=1S/C10H10N6S/c1-2-6-7(3-1)12-13-8(6)9-14-15-10-16(9)11-4-5-17-10/h4H,1-3,5H2,(H,12,13)
InChIKeyIXJCFQCADDLFOG-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.10
Rot. Bonds1

About 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127044052) has the molecular formula C10H10N6S and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127044052
Molecular FormulaC10H10N6S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESC1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1
InChIInChI=1S/C10H10N6S/c1-2-6-7(3-1)12-13-8(6)9-14-15-10-16(9)11-4-5-17-10/h4H,1-3,5H2,(H,12,13)
InChIKeyIXJCFQCADDLFOG-UHFFFAOYSA-N
XLogP1.10
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127044052) is 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is C1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1.
What is the InChIKey of 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IXJCFQCADDLFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6S/c1-2-6-7(3-1)12-13-8(6)9-14-15-10-16(9)11-4-5-17-10/h4H,1-3,5H2,(H,12,13).
What are the key properties of 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 246.30 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127044052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).