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

C16H21BrN4OS — CID 45129297

IUPAC6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCCCc1nnc2n1N=C(c1ccc(OC)cc1)CS2
InChIInChI=1S/C16H20N4OS.BrH/c1-3-4-5-6-15-17-18-16-20(15)19-14(11-22-16)12-7-9-13(21-2)10-8-12;/h7-10H,3-6,11H2,1-2H3;1H
InChIKeyMBGBBTPNXOFYEU-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.96
Rot. Bonds6

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

6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45129297) has the molecular formula C16H21BrN4OS and a molecular weight of 397.34 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45129297
Molecular FormulaC16H21BrN4OS
Molecular Weight397.34 g/mol
Exact Mass396.06
IUPAC Name6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCCCc1nnc2n1N=C(c1ccc(OC)cc1)CS2
InChIInChI=1S/C16H20N4OS.BrH/c1-3-4-5-6-15-17-18-16-20(15)19-14(11-22-16)12-7-9-13(21-2)10-8-12;/h7-10H,3-6,11H2,1-2H3;1H
InChIKeyMBGBBTPNXOFYEU-UHFFFAOYSA-N
XLogP3.96
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butyl-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11507508
[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methanamine
CID 4971408
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
6-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1283918
3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45135371
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136659
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
6-(4-fluorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 20895450
6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4891334

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45129297) is 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CCCCCc1nnc2n1N=C(c1ccc(OC)cc1)CS2.
What is the InChIKey of 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is MBGBBTPNXOFYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.BrH/c1-3-4-5-6-15-17-18-16-20(15)19-14(11-22-16)12-7-9-13(21-2)10-8-12;/h7-10H,3-6,11H2,1-2H3;1H.
What are the key properties of 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 397.34 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45129297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).