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

C12H13BrClN3S — CID 107942021

IUPAC1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnc(-c2cc(Cl)cc(Br)c2)s1
InChIInChI=1S/C12H13BrClN3S/c1-3-15-7(2)11-16-17-12(18-11)8-4-9(13)6-10(14)5-8/h4-7,15H,3H2,1-2H3
InChIKeyNIQMXZFPWNVOHD-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.29
Rot. Bonds4

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

1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (PubChem CID 107942021) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
PubChem CID107942021
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnc(-c2cc(Cl)cc(Br)c2)s1
InChIInChI=1S/C12H13BrClN3S/c1-3-15-7(2)11-16-17-12(18-11)8-4-9(13)6-10(14)5-8/h4-7,15H,3H2,1-2H3
InChIKeyNIQMXZFPWNVOHD-UHFFFAOYSA-N
XLogP4.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81324177
1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 81324090
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81488183
2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole
CID 107940955
N-[1-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 107966972
N-ethyl-1-[5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104673025
1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81324350
N-ethyl-1-[5-(4-fluoro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 113400418
N-ethyl-1-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81129156
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025396
N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 114021897

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (CID 107942021) is 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine is CCNC(C)c1nnc(-c2cc(Cl)cc(Br)c2)s1.
What is the InChIKey of 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The InChIKey is NIQMXZFPWNVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-3-15-7(2)11-16-17-12(18-11)8-4-9(13)6-10(14)5-8/h4-7,15H,3H2,1-2H3.
What are the key properties of 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine has a molecular weight of 346.68 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 107942021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).