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

C18H18N6OS — CID 122417980

IUPAC6-(4-methoxyphenyl)-7-methyl-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)cc1
InChIInChI=1S/C18H18N6OS/c1-10-15(11-6-8-12(25-2)9-7-11)23-24-17(21-22-18(24)26-10)16-13-4-3-5-14(13)19-20-16/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyVXXGLIVQSASNGZ-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.91
Rot. Bonds3

About 6-(4-methoxyphenyl)-7-methyl-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-methyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 122417980) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-7-methyl-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-methyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID122417980
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name6-(4-methoxyphenyl)-7-methyl-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)cc1
InChIInChI=1S/C18H18N6OS/c1-10-15(11-6-8-12(25-2)9-7-11)23-24-17(21-22-18(24)26-10)16-13-4-3-5-14(13)19-20-16/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyVXXGLIVQSASNGZ-UHFFFAOYSA-N
XLogP2.91
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-7-methyl-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-methyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 122417980) is 6-(4-methoxyphenyl)-7-methyl-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-methyl-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-methyl-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)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-7-methyl-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 VXXGLIVQSASNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-10-15(11-6-8-12(25-2)9-7-11)23-24-17(21-22-18(24)26-10)16-13-4-3-5-14(13)19-20-16/h6-10H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 6-(4-methoxyphenyl)-7-methyl-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-methyl-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 366.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-7-methyl-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 122417980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).