3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole

C10H17BrN2S — CID 102943255

IUPAC3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole
SMILESCC(Cc1nc(Br)ns1)CC(C)(C)C
InChIInChI=1S/C10H17BrN2S/c1-7(6-10(2,3)4)5-8-12-9(11)13-14-8/h7H,5-6H2,1-4H3
InChIKeyDRMZESQSUBYDAA-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.92
Rot. Bonds3

About 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole

3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole (PubChem CID 102943255) has the molecular formula C10H17BrN2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole
PubChem CID102943255
Molecular FormulaC10H17BrN2S
Molecular Weight277.23 g/mol
Exact Mass276.03
IUPAC Name3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole
SMILESCC(Cc1nc(Br)ns1)CC(C)(C)C
InChIInChI=1S/C10H17BrN2S/c1-7(6-10(2,3)4)5-8-12-9(11)13-14-8/h7H,5-6H2,1-4H3
InChIKeyDRMZESQSUBYDAA-UHFFFAOYSA-N
XLogP3.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-Ethylpentan-3-yl)-1,2,4-thiadiazol-3-amine
CID 19912008
5-Tert-butyl-3-(2,4-dimethylpentan-2-yl)-1,2,4-thiadiazole
CID 59593327
5-[(2S)-3,3-dimethylpentan-2-yl]-3-methyl-1,2,4-thiadiazole
CID 68256758
3-Bromo-5-cyclononyl-1,2,4-thiadiazole
CID 89633646
3-Methyl-5-(3-methylpentyl)-1,2,4-thiadiazole
CID 91486139
3,5-Bis(2-ethylbutyl)-1,2,4-thiadiazole
CID 123725023
5-(2,2-Dimethylbutyl)-3-methyl-1,2,4-thiadiazole
CID 123925142
5-Methyl-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole
CID 126698771
5-(3-Methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole
CID 126698830
5-Methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
CID 129140913
5-Tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole
CID 130382748
5-Methyl-3-(2-methylhexan-2-yl)-1,2,4-thiadiazole
CID 130435721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole (CID 102943255) is 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole is CC(Cc1nc(Br)ns1)CC(C)(C)C.
What is the InChIKey of 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole?
The InChIKey is DRMZESQSUBYDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2S/c1-7(6-10(2,3)4)5-8-12-9(11)13-14-8/h7H,5-6H2,1-4H3.
What are the key properties of 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole?
3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole has a molecular weight of 277.23 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,4,4-trimethylpentyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).