5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole

C9H6BrClN2S — CID 102943987

IUPAC5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole
SMILESClc1nsc(Cc2cccc(Br)c2)n1
InChIInChI=1S/C9H6BrClN2S/c10-7-3-1-2-6(4-7)5-8-12-9(11)13-14-8/h1-4H,5H2
InChIKeyUIOWTGOMCASPPT-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.54
Rot. Bonds2

About 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole

5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole (PubChem CID 102943987) has the molecular formula C9H6BrClN2S and a molecular weight of 289.59 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole
PubChem CID102943987
Molecular FormulaC9H6BrClN2S
Molecular Weight289.59 g/mol
Exact Mass287.91
IUPAC Name5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole
SMILESClc1nsc(Cc2cccc(Br)c2)n1
InChIInChI=1S/C9H6BrClN2S/c10-7-3-1-2-6(4-7)5-8-12-9(11)13-14-8/h1-4H,5H2
InChIKeyUIOWTGOMCASPPT-UHFFFAOYSA-N
XLogP3.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-2-[(3-bromophenyl)methyl]-5-methyl-1,3-thiazole
CID 79832407
5-[(3-bromophenyl)methyl]-2-chloro-1,3-thiazole
CID 138571512
6-[(3-bromophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 82489989
2-[(3-bromophenyl)methyl]-4-tert-butyl-1,3-thiazole
CID 113415601
1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol
CID 64543314
2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
CID 66204024
1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368430
3-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115089233
4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 79831454
[2-[(3-bromophenyl)methyl]-4-tert-butyl-1,3-thiazol-5-yl]methanamine
CID 114361104
[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]methanamine
CID 82054774
3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole
CID 102943686

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole?
The IUPAC name of 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole (CID 102943987) is 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole?
The canonical SMILES for 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole is Clc1nsc(Cc2cccc(Br)c2)n1.
What is the InChIKey of 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole?
The InChIKey is UIOWTGOMCASPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2S/c10-7-3-1-2-6(4-7)5-8-12-9(11)13-14-8/h1-4H,5H2.
What are the key properties of 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole?
5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole has a molecular weight of 289.59 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole is sourced from PubChem (CID 102943987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).