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

C23H16N6S — CID 1400145

IUPAC6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2cc(-c3nnc4n3N=C(c3ccc5ccccc5c3)CS4)[nH]n2)cc1
InChIInChI=1S/C23H16N6S/c1-2-7-16(8-3-1)19-13-20(25-24-19)22-26-27-23-29(22)28-21(14-30-23)18-11-10-15-6-4-5-9-17(15)12-18/h1-13H,14H2,(H,24,25)
InChIKeyBSOFDRLNOYQEHF-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.85
Rot. Bonds3

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

6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1400145) has the molecular formula C23H16N6S and a molecular weight of 408.49 g/mol. Its IUPAC name is 6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1400145
Molecular FormulaC23H16N6S
Molecular Weight408.49 g/mol
Exact Mass408.12
IUPAC Name6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2cc(-c3nnc4n3N=C(c3ccc5ccccc5c3)CS4)[nH]n2)cc1
InChIInChI=1S/C23H16N6S/c1-2-7-16(8-3-1)19-13-20(25-24-19)22-26-27-23-29(22)28-21(14-30-23)18-11-10-15-6-4-5-9-17(15)12-18/h1-13H,14H2,(H,24,25)
InChIKeyBSOFDRLNOYQEHF-UHFFFAOYSA-N
XLogP4.85
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1400145) is 6-naphthalen-2-yl-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-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(-c2cc(-c3nnc4n3N=C(c3ccc5ccccc5c3)CS4)[nH]n2)cc1.
What is the InChIKey of 6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BSOFDRLNOYQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6S/c1-2-7-16(8-3-1)19-13-20(25-24-19)22-26-27-23-29(22)28-21(14-30-23)18-11-10-15-6-4-5-9-17(15)12-18/h1-13H,14H2,(H,24,25).
What are the key properties of 6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 408.49 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-2-yl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1400145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).