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

C16H14N6S — CID 665706

IUPAC6-phenyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1
InChIInChI=1S/C16H14N6S/c1-2-5-10(6-3-1)13-9-23-16-20-19-15(22(16)21-13)14-11-7-4-8-12(11)17-18-14/h1-3,5-6H,4,7-9H2,(H,17,18)
InChIKeyMDOCWQYMGLTFKB-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.52
Rot. Bonds2

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

6-phenyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 665706) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-phenyl-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 Name6-phenyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID665706
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name6-phenyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1
InChIInChI=1S/C16H14N6S/c1-2-5-10(6-3-1)13-9-23-16-20-19-15(22(16)21-13)14-11-7-4-8-12(11)17-18-14/h1-3,5-6H,4,7-9H2,(H,17,18)
InChIKeyMDOCWQYMGLTFKB-UHFFFAOYSA-N
XLogP2.52
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-fluorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3811303
6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665910
6-Naphthalen-2-yl-3-(5-phenyl-2H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1400145
3-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665473
6-methyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665766
6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1402850
6-Biphenyl-4-yl-3-(5-phenyl-2H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3849521
6-(4-chlorophenyl)-3-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665421
6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1400670
6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665524
6-(4-bromophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665525
3-(5-methyl-1H-pyrazol-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1423272

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-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 6-phenyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 665706) is 6-phenyl-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 6-phenyl-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 6-phenyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1.
What is the InChIKey of 6-phenyl-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 MDOCWQYMGLTFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-2-5-10(6-3-1)13-9-23-16-20-19-15(22(16)21-13)14-11-7-4-8-12(11)17-18-14/h1-3,5-6H,4,7-9H2,(H,17,18).
What are the key properties of 6-phenyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-phenyl-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 322.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-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 665706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).