2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine

C12H13BrClN3S — CID 114025394

IUPAC2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C12H13BrClN3S/c1-2-15-6-5-11-16-17-12(18-11)8-3-4-10(14)9(13)7-8/h3-4,7,15H,2,5-6H2,1H3
InChIKeyVYDRWIVYRMQZMY-UHFFFAOYSA-N
MW346.68 g/mol
LogP3.77
Rot. Bonds5

About 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine

2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (PubChem CID 114025394) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
PubChem CID114025394
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C12H13BrClN3S/c1-2-15-6-5-11-16-17-12(18-11)8-3-4-10(14)9(13)7-8/h3-4,7,15H,2,5-6H2,1H3
InChIKeyVYDRWIVYRMQZMY-UHFFFAOYSA-N
XLogP3.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81306922
2-[5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 103213370
N-ethyl-2-[5-(5-methylfuran-3-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 114823828
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025396
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114020288
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 81307865
2-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 106856395
2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 107994741
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107995047

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (CID 114025394) is 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine is CCNCCc1nnc(-c2ccc(Cl)c(Br)c2)s1.
What is the InChIKey of 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The InChIKey is VYDRWIVYRMQZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-2-15-6-5-11-16-17-12(18-11)8-3-4-10(14)9(13)7-8/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine has a molecular weight of 346.68 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 114025394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).