3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H15N7S — CID 1256028

IUPAC3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(C)n(-c2nnc3n2N=C(c2c[nH]c4ccccc24)CS3)n1
InChIInChI=1S/C17H15N7S/c1-10-7-11(2)23(21-10)16-19-20-17-24(16)22-15(9-25-17)13-8-18-14-6-4-3-5-12(13)14/h3-8,18H,9H2,1-2H3
InChIKeyCQWIVLGOZCPJOL-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.92
Rot. Bonds2

About 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1256028) has the molecular formula C17H15N7S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1256028
Molecular FormulaC17H15N7S
Molecular Weight349.42 g/mol
Exact Mass349.11
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(C)n(-c2nnc3n2N=C(c2c[nH]c4ccccc24)CS3)n1
InChIInChI=1S/C17H15N7S/c1-10-7-11(2)23(21-10)16-19-20-17-24(16)22-15(9-25-17)13-8-18-14-6-4-3-5-12(13)14/h3-8,18H,9H2,1-2H3
InChIKeyCQWIVLGOZCPJOL-UHFFFAOYSA-N
XLogP2.92
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1256028) is 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1cc(C)n(-c2nnc3n2N=C(c2c[nH]c4ccccc24)CS3)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is CQWIVLGOZCPJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7S/c1-10-7-11(2)23(21-10)16-19-20-17-24(16)22-15(9-25-17)13-8-18-14-6-4-3-5-12(13)14/h3-8,18H,9H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 349.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-6-(1H-indol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1256028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).