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

C18H13N7S — CID 127043884

IUPAC3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2cc(-c3nnc4n3N=C(c3ccncc3)CS4)[nH]n2)cc1
InChIInChI=1S/C18H13N7S/c1-2-4-12(5-3-1)14-10-15(21-20-14)17-22-23-18-25(17)24-16(11-26-18)13-6-8-19-9-7-13/h1-10H,11H2,(H,20,21)
InChIKeyXWNUPPQOQUEWGH-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.09
Rot. Bonds3

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

3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127043884) has the molecular formula C18H13N7S and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127043884
Molecular FormulaC18H13N7S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2cc(-c3nnc4n3N=C(c3ccncc3)CS4)[nH]n2)cc1
InChIInChI=1S/C18H13N7S/c1-2-4-12(5-3-1)14-10-15(21-20-14)17-22-23-18-25(17)24-16(11-26-18)13-6-8-19-9-7-13/h1-10H,11H2,(H,20,21)
InChIKeyXWNUPPQOQUEWGH-UHFFFAOYSA-N
XLogP3.09
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-bromophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 650338
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
3-(3-fluorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588374
3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136693
6-(4-fluorophenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 933950
6-(4-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1399450
6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24874105
3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 135406557
3-(5-chloro-2-methoxyphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 16765981
6-(3-bromophenyl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588404
3-(2-cyclopropyl-1,8-naphthyridin-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 71606702
6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1402213

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127043884) is 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(-c2cc(-c3nnc4n3N=C(c3ccncc3)CS4)[nH]n2)cc1.
What is the InChIKey of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is XWNUPPQOQUEWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7S/c1-2-4-12(5-3-1)14-10-15(21-20-14)17-22-23-18-25(17)24-16(11-26-18)13-6-8-19-9-7-13/h1-10H,11H2,(H,20,21).
What are the key properties of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 359.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127043884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).