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

C14H10Cl2N6S — CID 1402213

IUPAC6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(-c2nnc3n2N=C(c2ccc(Cl)c(Cl)c2)CS3)n[nH]1
InChIInChI=1S/C14H10Cl2N6S/c1-7-4-11(18-17-7)13-19-20-14-22(13)21-12(6-23-14)8-2-3-9(15)10(16)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyHSQGMBCTNNWPRX-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.64
Rot. Bonds2

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

6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1402213) has the molecular formula C14H10Cl2N6S and a molecular weight of 365.25 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1402213
Molecular FormulaC14H10Cl2N6S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(-c2nnc3n2N=C(c2ccc(Cl)c(Cl)c2)CS3)n[nH]1
InChIInChI=1S/C14H10Cl2N6S/c1-7-4-11(18-17-7)13-19-20-14-22(13)21-12(6-23-14)8-2-3-9(15)10(16)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyHSQGMBCTNNWPRX-UHFFFAOYSA-N
XLogP3.64
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 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) is 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1cc(-c2nnc3n2N=C(c2ccc(Cl)c(Cl)c2)CS3)n[nH]1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is HSQGMBCTNNWPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N6S/c1-7-4-11(18-17-7)13-19-20-14-22(13)21-12(6-23-14)8-2-3-9(15)10(16)5-8/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 365.25 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1402213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).