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

C25H18N6S — CID 3849521

IUPAC6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2ccc(C3=Nn4c(nnc4-c4cc(-c5ccccc5)n[nH]4)SC3)cc2)cc1
InChIInChI=1S/C25H18N6S/c1-3-7-17(8-4-1)18-11-13-20(14-12-18)23-16-32-25-29-28-24(31(25)30-23)22-15-21(26-27-22)19-9-5-2-6-10-19/h1-15H,16H2,(H,26,27)
InChIKeyTZFAMUNSQMIJJV-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.36
Rot. Bonds4

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

6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3849521) has the molecular formula C25H18N6S and a molecular weight of 434.53 g/mol. Its IUPAC name is 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3849521
Molecular FormulaC25H18N6S
Molecular Weight434.53 g/mol
Exact Mass434.13
IUPAC Name6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2ccc(C3=Nn4c(nnc4-c4cc(-c5ccccc5)n[nH]4)SC3)cc2)cc1
InChIInChI=1S/C25H18N6S/c1-3-7-17(8-4-1)18-11-13-20(14-12-18)23-16-32-25-29-28-24(31(25)30-23)22-15-21(26-27-22)19-9-5-2-6-10-19/h1-15H,16H2,(H,26,27)
InChIKeyTZFAMUNSQMIJJV-UHFFFAOYSA-N
XLogP5.36
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3849521) is 6-(4-phenylphenyl)-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 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cc(-c5ccccc5)n[nH]4)SC3)cc2)cc1.
What is the InChIKey of 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is TZFAMUNSQMIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6S/c1-3-7-17(8-4-1)18-11-13-20(14-12-18)23-16-32-25-29-28-24(31(25)30-23)22-15-21(26-27-22)19-9-5-2-6-10-19/h1-15H,16H2,(H,26,27).
What are the key properties of 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 434.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3849521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).