3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine

C15H18N4OS — CID 82048007

IUPAC3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
SMILESCOc1ccccc1-c1nnc2n1NC1CCCCC1S2
InChIInChI=1S/C15H18N4OS/c1-20-12-8-4-2-6-10(12)14-16-17-15-19(14)18-11-7-3-5-9-13(11)21-15/h2,4,6,8,11,13,18H,3,5,7,9H2,1H3
InChIKeyUDCOVYHUCOKMDV-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.91
Rot. Bonds2

About 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine

3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine (PubChem CID 82048007) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
PubChem CID82048007
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
SMILESCOc1ccccc1-c1nnc2n1NC1CCCCC1S2
InChIInChI=1S/C15H18N4OS/c1-20-12-8-4-2-6-10(12)14-16-17-15-19(14)18-11-7-3-5-9-13(11)21-15/h2,4,6,8,11,13,18H,3,5,7,9H2,1H3
InChIKeyUDCOVYHUCOKMDV-UHFFFAOYSA-N
XLogP2.91
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine with MolForge

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Related Compounds

12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 82047977
12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 82047972
(6R)-3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052140
3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747820
3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747821
N-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149028
N-hydroxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149024
(9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
CID 9464124
[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone
CID 25403346
(6R)-6-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052137
3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-ol
CID 117150494
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
The IUPAC name of 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine (CID 82048007) is 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine.
What is the SMILES notation for 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
The canonical SMILES for 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine is COc1ccccc1-c1nnc2n1NC1CCCCC1S2.
What is the InChIKey of 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
The InChIKey is UDCOVYHUCOKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-20-12-8-4-2-6-10(12)14-16-17-15-19(14)18-11-7-3-5-9-13(11)21-15/h2,4,6,8,11,13,18H,3,5,7,9H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine has a molecular weight of 302.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine is sourced from PubChem (CID 82048007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).