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

C14H12N6S — CID 665524

IUPAC6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1=Nn2c(nnc2-c2cc(-c3ccccc3)n[nH]2)SC1
InChIInChI=1S/C14H12N6S/c1-9-8-21-14-18-17-13(20(14)19-9)12-7-11(15-16-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyQQVGHUIRXGIOEX-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.66
Rot. Bonds2

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

6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 665524) has the molecular formula C14H12N6S and a molecular weight of 296.36 g/mol. Its IUPAC name is 6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID665524
Molecular FormulaC14H12N6S
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC Name6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1=Nn2c(nnc2-c2cc(-c3ccccc3)n[nH]2)SC1
InChIInChI=1S/C14H12N6S/c1-9-8-21-14-18-17-13(20(14)19-9)12-7-11(15-16-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyQQVGHUIRXGIOEX-UHFFFAOYSA-N
XLogP2.66
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 665524) is 6-methyl-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-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC1=Nn2c(nnc2-c2cc(-c3ccccc3)n[nH]2)SC1.
What is the InChIKey of 6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is QQVGHUIRXGIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6S/c1-9-8-21-14-18-17-13(20(14)19-9)12-7-11(15-16-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 296.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 665524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).