5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride

C10H8BrClN4S — CID 22165644

IUPAC5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
SMILESBrc1ccc2snc(Cn3cncn3)c2c1.Cl
InChIInChI=1S/C10H7BrN4S.ClH/c11-7-1-2-10-8(3-7)9(14-16-10)4-15-6-12-5-13-15;/h1-3,5-6H,4H2;1H
InChIKeyGUFDLBQUKJOQGF-UHFFFAOYSA-N
MW331.63 g/mol
LogP3.12
Rot. Bonds2

About 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride

5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride (PubChem CID 22165644) has the molecular formula C10H8BrClN4S and a molecular weight of 331.63 g/mol. Its IUPAC name is 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride.

Molecular Properties

Compound Name5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
PubChem CID22165644
Molecular FormulaC10H8BrClN4S
Molecular Weight331.63 g/mol
Exact Mass329.93
IUPAC Name5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
SMILESBrc1ccc2snc(Cn3cncn3)c2c1.Cl
InChIInChI=1S/C10H7BrN4S.ClH/c11-7-1-2-10-8(3-7)9(14-16-10)4-15-6-12-5-13-15;/h1-3,5-6H,4H2;1H
InChIKeyGUFDLBQUKJOQGF-UHFFFAOYSA-N
XLogP3.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole;hydrochloride
CID 22165637
(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate
CID 157420920
3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 60791193
11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid
CID 67591169
2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 115051728
(E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
CID 11057196
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
5-bromo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 75372883
3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45140952
4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62562427
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole
CID 89157441

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride?
The IUPAC name of 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride (CID 22165644) is 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride.
What is the SMILES notation for 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride?
The canonical SMILES for 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride is Brc1ccc2snc(Cn3cncn3)c2c1.Cl.
What is the InChIKey of 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride?
The InChIKey is GUFDLBQUKJOQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S.ClH/c11-7-1-2-10-8(3-7)9(14-16-10)4-15-6-12-5-13-15;/h1-3,5-6H,4H2;1H.
What are the key properties of 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride?
5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride has a molecular weight of 331.63 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride is sourced from PubChem (CID 22165644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).