phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate

C18H15ClN4O3S — CID 42876436

IUPACphenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
SMILESO=C(Oc1ccccc1)N1CCSc2nnc(COc3cccc(Cl)c3)n21
InChIInChI=1S/C18H15ClN4O3S/c19-13-5-4-8-15(11-13)25-12-16-20-21-17-23(16)22(9-10-27-17)18(24)26-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2
InChIKeyHQPLWZVOXKHYKA-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.75
Rot. Bonds4

About phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate

phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate (PubChem CID 42876436) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate.

Molecular Properties

Compound Namephenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
PubChem CID42876436
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Namephenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
SMILESO=C(Oc1ccccc1)N1CCSc2nnc(COc3cccc(Cl)c3)n21
InChIInChI=1S/C18H15ClN4O3S/c19-13-5-4-8-15(11-13)25-12-16-20-21-17-23(16)22(9-10-27-17)18(24)26-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2
InChIKeyHQPLWZVOXKHYKA-UHFFFAOYSA-N
XLogP3.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
The IUPAC name of phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate (CID 42876436) is phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate.
What is the SMILES notation for phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
The canonical SMILES for phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate is O=C(Oc1ccccc1)N1CCSc2nnc(COc3cccc(Cl)c3)n21.
What is the InChIKey of phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
The InChIKey is HQPLWZVOXKHYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c19-13-5-4-8-15(11-13)25-12-16-20-21-17-23(16)22(9-10-27-17)18(24)26-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2.
What are the key properties of phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate has a molecular weight of 402.86 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate is sourced from PubChem (CID 42876436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).