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

C17H14BrClN4S — CID 45136664

IUPAC6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Cc1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIInChI=1S/C17H13ClN4S.BrH/c1-11-2-4-13(5-3-11)16-19-20-17-22(16)21-15(10-23-17)12-6-8-14(18)9-7-12;/h2-9H,10H2,1H3;1H
InChIKeyRWLDKHTUNSYELF-UHFFFAOYSA-N
MW421.75 g/mol
LogP4.84
Rot. Bonds2

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

6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45136664) has the molecular formula C17H14BrClN4S and a molecular weight of 421.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45136664
Molecular FormulaC17H14BrClN4S
Molecular Weight421.75 g/mol
Exact Mass419.98
IUPAC Name6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Cc1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIInChI=1S/C17H13ClN4S.BrH/c1-11-2-4-13(5-3-11)16-19-20-17-22(16)21-15(10-23-17)12-6-8-14(18)9-7-12;/h2-9H,10H2,1H3;1H
InChIKeyRWLDKHTUNSYELF-UHFFFAOYSA-N
XLogP4.84
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide with MolForge

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Related Compounds

3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4308361
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3530735
3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136693
3-(4-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59665073
3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59665096
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 56692588
6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5234494
2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
CID 59665128
6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295443
6-(4-methylphenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 56736484

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45136664) is 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.Cc1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is RWLDKHTUNSYELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S.BrH/c1-11-2-4-13(5-3-11)16-19-20-17-22(16)21-15(10-23-17)12-6-8-14(18)9-7-12;/h2-9H,10H2,1H3;1H.
What are the key properties of 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 421.75 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45136664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).