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

C20H22N6OS — CID 127044282

IUPAC6-(4-methoxyphenyl)-7-propan-2-yl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2C(C)C)cc1
InChIInChI=1S/C20H22N6OS/c1-11(2)18-16(12-7-9-13(27-3)10-8-12)25-26-19(23-24-20(26)28-18)17-14-5-4-6-15(14)21-22-17/h7-11,18H,4-6H2,1-3H3,(H,21,22)
InChIKeyBJURHHLGABZERL-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.55
Rot. Bonds4

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

6-(4-methoxyphenyl)-7-propan-2-yl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127044282) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-7-propan-2-yl-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-(4-methoxyphenyl)-7-propan-2-yl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127044282
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name6-(4-methoxyphenyl)-7-propan-2-yl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2C(C)C)cc1
InChIInChI=1S/C20H22N6OS/c1-11(2)18-16(12-7-9-13(27-3)10-8-12)25-26-19(23-24-20(26)28-18)17-14-5-4-6-15(14)21-22-17/h7-11,18H,4-6H2,1-3H3,(H,21,22)
InChIKeyBJURHHLGABZERL-UHFFFAOYSA-N
XLogP3.55
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-7-propan-2-yl-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-(4-methoxyphenyl)-7-propan-2-yl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127044282) is 6-(4-methoxyphenyl)-7-propan-2-yl-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-(4-methoxyphenyl)-7-propan-2-yl-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-(4-methoxyphenyl)-7-propan-2-yl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2C(C)C)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-7-propan-2-yl-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 BJURHHLGABZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-11(2)18-16(12-7-9-13(27-3)10-8-12)25-26-19(23-24-20(26)28-18)17-14-5-4-6-15(14)21-22-17/h7-11,18H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 6-(4-methoxyphenyl)-7-propan-2-yl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methoxyphenyl)-7-propan-2-yl-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 394.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-7-propan-2-yl-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 127044282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).