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

C15H16N4OS — CID 9464124

IUPAC(9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
SMILESCOc1ccccc1-c1nnc2n1N=C1CCCC[C@@H]1S2
InChIInChI=1S/C15H16N4OS/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/h2,4,6,8,13H,3,5,7,9H2,1H3/t13-/m0/s1
InChIKeyMUCQFAGZFIZKQJ-ZDUSSCGKSA-N
MW300.39 g/mol
LogP3.21
Rot. Bonds2

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

(9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine (PubChem CID 9464124) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine.

Molecular Properties

Compound Name(9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
PubChem CID9464124
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name(9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
SMILESCOc1ccccc1-c1nnc2n1N=C1CCCC[C@@H]1S2
InChIInChI=1S/C15H16N4OS/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/h2,4,6,8,13H,3,5,7,9H2,1H3/t13-/m0/s1
InChIKeyMUCQFAGZFIZKQJ-ZDUSSCGKSA-N
XLogP3.21
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
CID 82048007
12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 82047977
4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline
CID 59665091
(7S)-3-(3,4-dimethoxyphenyl)-6-(2-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669793
3-(2-methoxyphenyl)cyclohept-2-en-1-ol
CID 107383616
3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747821
(7R)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-ol
CID 117150494
4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid
CID 59665126
(7R)-3-(2,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 39965905
3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18577185
3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747820

Frequently Asked Questions

What is the IUPAC name of (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
The IUPAC name of (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine (CID 9464124) is (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine.
What is the SMILES notation for (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
The canonical SMILES for (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine is COc1ccccc1-c1nnc2n1N=C1CCCC[C@@H]1S2.
What is the InChIKey of (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
The InChIKey is MUCQFAGZFIZKQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4OS/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/h2,4,6,8,13H,3,5,7,9H2,1H3/t13-/m0/s1.
What are the key properties of (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine?
(9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine has a molecular weight of 300.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine is sourced from PubChem (CID 9464124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).