3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H12Cl2N4OS — CID 3744793

IUPAC3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3Cl)SC2)cc1
InChIInChI=1S/C17H12Cl2N4OS/c1-24-12-5-2-10(3-6-12)15-9-25-17-21-20-16(23(17)22-15)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3
InChIKeyYFGSIUWIXSPRPE-UHFFFAOYSA-N
MW391.28 g/mol
LogP4.62
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3744793) has the molecular formula C17H12Cl2N4OS and a molecular weight of 391.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3744793
Molecular FormulaC17H12Cl2N4OS
Molecular Weight391.28 g/mol
Exact Mass390.01
IUPAC Name3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3Cl)SC2)cc1
InChIInChI=1S/C17H12Cl2N4OS/c1-24-12-5-2-10(3-6-12)15-9-25-17-21-20-16(23(17)22-15)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3
InChIKeyYFGSIUWIXSPRPE-UHFFFAOYSA-N
XLogP4.62
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3744793) is 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3Cl)SC2)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YFGSIUWIXSPRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4OS/c1-24-12-5-2-10(3-6-12)15-9-25-17-21-20-16(23(17)22-15)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 391.28 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3744793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).