2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C42H45N9O5S2 — CID 161227465

IUPAC2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc(OC)c1OCCN(C)C.COc1ccc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc1OC
InChIInChI=1S/C23H27N5O3S.C19H18N4O2S/c1-15-6-8-16(9-7-15)18-14-32-23-25-24-22(28(23)26-18)17-12-19(29-4)21(20(13-17)30-5)31-11-10-27(2)3;1-12-4-6-13(7-5-12)15-11-26-19-21-20-18(23(19)22-15)14-8-9-16(24-2)17(10-14)25-3/h6-9,12-13H,10-11,14H2,1-5H3;4-10H,11H2,1-3H3
InChIKeyUYHVXUGDADANDO-UHFFFAOYSA-N
MW820.01 g/mol
LogP7.20
Rot. Bonds12

About 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 161227465) has the molecular formula C42H45N9O5S2 and a molecular weight of 820.01 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID161227465
Molecular FormulaC42H45N9O5S2
Molecular Weight820.01 g/mol
Exact Mass819.30
IUPAC Name2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc(OC)c1OCCN(C)C.COc1ccc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc1OC
InChIInChI=1S/C23H27N5O3S.C19H18N4O2S/c1-15-6-8-16(9-7-15)18-14-32-23-25-24-22(28(23)26-18)17-12-19(29-4)21(20(13-17)30-5)31-11-10-27(2)3;1-12-4-6-13(7-5-12)15-11-26-19-21-20-18(23(19)22-15)14-8-9-16(24-2)17(10-14)25-3/h6-9,12-13H,10-11,14H2,1-5H3;4-10H,11H2,1-3H3
InChIKeyUYHVXUGDADANDO-UHFFFAOYSA-N
XLogP7.20
TPSA135.53 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3788138
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3530735
3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59665096
3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 41002963
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663406
3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136693
6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 658894
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(4-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59665073
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline
CID 162540348

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 161227465) is 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc(OC)c1OCCN(C)C.COc1ccc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc1OC.
What is the InChIKey of 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is UYHVXUGDADANDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.C19H18N4O2S/c1-15-6-8-16(9-7-15)18-14-32-23-25-24-22(28(23)26-18)17-12-19(29-4)21(20(13-17)30-5)31-11-10-27(2)3;1-12-4-6-13(7-5-12)15-11-26-19-21-20-18(23(19)22-15)14-8-9-16(24-2)17(10-14)25-3/h6-9,12-13H,10-11,14H2,1-5H3;4-10H,11H2,1-3H3.
What are the key properties of 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 820.01 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 161227465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).