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

C17H17N7OS — CID 162678475

IUPAC6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CNC4)SC2C)cc1
InChIInChI=1S/C17H17N7OS/c1-9-14(10-3-5-11(25-2)6-4-10)23-24-16(21-22-17(24)26-9)15-12-7-18-8-13(12)19-20-15/h3-6,9,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyIOMYVQKLPUCZSH-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.03
Rot. Bonds3

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

6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 162678475) has the molecular formula C17H17N7OS and a molecular weight of 367.44 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID162678475
Molecular FormulaC17H17N7OS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC Name6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CNC4)SC2C)cc1
InChIInChI=1S/C17H17N7OS/c1-9-14(10-3-5-11(25-2)6-4-10)23-24-16(21-22-17(24)26-9)15-12-7-18-8-13(12)19-20-15/h3-6,9,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyIOMYVQKLPUCZSH-UHFFFAOYSA-N
XLogP2.03
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-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-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 162678475) is 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-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-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CNC4)SC2C)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IOMYVQKLPUCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS/c1-9-14(10-3-5-11(25-2)6-4-10)23-24-16(21-22-17(24)26-9)15-12-7-18-8-13(12)19-20-15/h3-6,9,18H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 367.44 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 162678475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).