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

C20H16N6S — CID 127044955

IUPAC7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccccc1
InChIInChI=1S/C20H16N6S/c1-13-18(15-10-6-3-7-11-15)25-26-19(23-24-20(26)27-13)17-12-16(21-22-17)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,22)
InChIKeyOMXOROAIBLTXLR-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.08
Rot. Bonds3

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

7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127044955) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127044955
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccccc1
InChIInChI=1S/C20H16N6S/c1-13-18(15-10-6-3-7-11-15)25-26-19(23-24-20(26)27-13)17-12-16(21-22-17)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,22)
InChIKeyOMXOROAIBLTXLR-UHFFFAOYSA-N
XLogP4.08
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127044955) is 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccccc1.
What is the InChIKey of 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is OMXOROAIBLTXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S/c1-13-18(15-10-6-3-7-11-15)25-26-19(23-24-20(26)27-13)17-12-16(21-22-17)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,22).
What are the key properties of 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 372.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127044955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).