3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C18H15ClN4OS — CID 59665096

IUPAC3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cl)cc1-c1nnc2n1N=C(c1ccc(C)cc1)CS2
InChIInChI=1S/C18H15ClN4OS/c1-11-3-5-12(6-4-11)15-10-25-18-21-20-17(23(18)22-15)14-9-13(19)7-8-16(14)24-2/h3-9H,10H2,1-2H3
InChIKeyKRMVGSMVOUTTIP-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.27
Rot. Bonds3

About 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 59665096) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID59665096
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cl)cc1-c1nnc2n1N=C(c1ccc(C)cc1)CS2
InChIInChI=1S/C18H15ClN4OS/c1-11-3-5-12(6-4-11)15-10-25-18-21-20-17(23(18)22-15)14-9-13(19)7-8-16(14)24-2/h3-9H,10H2,1-2H3
InChIKeyKRMVGSMVOUTTIP-UHFFFAOYSA-N
XLogP4.27
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 59665096) is 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(Cl)cc1-c1nnc2n1N=C(c1ccc(C)cc1)CS2.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KRMVGSMVOUTTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-11-3-5-12(6-4-11)15-10-25-18-21-20-17(23(18)22-15)14-9-13(19)7-8-16(14)24-2/h3-9H,10H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 370.87 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 59665096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).