6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C20H17BrN6S — CID 10551626

IUPAC6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nc2ccccc2n1Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2
InChIInChI=1S/C20H17BrN6S/c1-2-18-22-15-5-3-4-6-17(15)26(18)11-19-23-24-20-27(19)25-16(12-28-20)13-7-9-14(21)10-8-13/h3-10H,2,11-12H2,1H3
InChIKeyHFFOCAWQLBGQCA-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.36
Rot. Bonds4

About 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 10551626) has the molecular formula C20H17BrN6S and a molecular weight of 453.37 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID10551626
Molecular FormulaC20H17BrN6S
Molecular Weight453.37 g/mol
Exact Mass452.04
IUPAC Name6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nc2ccccc2n1Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2
InChIInChI=1S/C20H17BrN6S/c1-2-18-22-15-5-3-4-6-17(15)26(18)11-19-23-24-20-27(19)25-16(12-28-20)13-7-9-14(21)10-8-13/h3-10H,2,11-12H2,1H3
InChIKeyHFFOCAWQLBGQCA-UHFFFAOYSA-N
XLogP4.36
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-[(4-bromothiophen-2-yl)methyl]-2-ethylbenzimidazole
CID 63106530
6-(4-fluorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 20895450
3-(4-methoxyphenyl)-2H-[1,3,4]thiadiazino[3,2-a]benzimidazole
CID 15741142
6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45129297
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3770239
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136659
1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 2998826
1-[(4-bromophenyl)methyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987379
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 10551626) is 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1nc2ccccc2n1Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2.
What is the InChIKey of 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is HFFOCAWQLBGQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6S/c1-2-18-22-15-5-3-4-6-17(15)26(18)11-19-23-24-20-27(19)25-16(12-28-20)13-7-9-14(21)10-8-13/h3-10H,2,11-12H2,1H3.
What are the key properties of 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 453.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 10551626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).