3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H20N4OS — CID 127025439

IUPAC3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc2cc(C(C)c3nnc4n3N=C(c3ccccc3)CS4)ccc2c1
InChIInChI=1S/C23H20N4OS/c1-15(17-8-9-19-13-20(28-2)11-10-18(19)12-17)22-24-25-23-27(22)26-21(14-29-23)16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3
InChIKeyCLOICWPWSSMQCI-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.95
Rot. Bonds4

About 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127025439) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127025439
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc2cc(C(C)c3nnc4n3N=C(c3ccccc3)CS4)ccc2c1
InChIInChI=1S/C23H20N4OS/c1-15(17-8-9-19-13-20(28-2)11-10-18(19)12-17)22-24-25-23-27(22)26-21(14-29-23)16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3
InChIKeyCLOICWPWSSMQCI-UHFFFAOYSA-N
XLogP4.95
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127025439) is 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc2cc(C(C)c3nnc4n3N=C(c3ccccc3)CS4)ccc2c1.
What is the InChIKey of 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is CLOICWPWSSMQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-15(17-8-9-19-13-20(28-2)11-10-18(19)12-17)22-24-25-23-27(22)26-21(14-29-23)16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3.
What are the key properties of 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 400.51 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127025439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).