3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C18H17BrN4OS — CID 45136659

IUPAC3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C18H16N4OS.BrH/c1-23-15-9-7-13(8-10-15)11-17-19-20-18-22(17)21-16(12-24-18)14-5-3-2-4-6-14;/h2-10H,11-12H2,1H3;1H
InChIKeySVDUXDNUIQYTHE-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.81
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45136659) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45136659
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C18H16N4OS.BrH/c1-23-15-9-7-13(8-10-15)11-17-19-20-18-22(17)21-16(12-24-18)14-5-3-2-4-6-14;/h2-10H,11-12H2,1H3;1H
InChIKeySVDUXDNUIQYTHE-UHFFFAOYSA-N
XLogP3.81
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxyphenyl)methyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136660
3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44513964
3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295460
3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 18577193
[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methanamine
CID 4971408
6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45129297
3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 90486826
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
6-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1283918
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4004274

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45136659) is 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.COc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is SVDUXDNUIQYTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS.BrH/c1-23-15-9-7-13(8-10-15)11-17-19-20-18-22(17)21-16(12-24-18)14-5-3-2-4-6-14;/h2-10H,11-12H2,1H3;1H.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 417.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45136659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).