3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole

C13H9BrN2S — CID 102943471

IUPAC3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole
SMILESBrc1nsc(Cc2cccc3ccccc23)n1
InChIInChI=1S/C13H9BrN2S/c14-13-15-12(17-16-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2
InChIKeyDQKCTDPXBZNGSH-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.04
Rot. Bonds2

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

3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole (PubChem CID 102943471) has the molecular formula C13H9BrN2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole
PubChem CID102943471
Molecular FormulaC13H9BrN2S
Molecular Weight305.20 g/mol
Exact Mass303.97
IUPAC Name3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole
SMILESBrc1nsc(Cc2cccc3ccccc23)n1
InChIInChI=1S/C13H9BrN2S/c14-13-15-12(17-16-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2
InChIKeyDQKCTDPXBZNGSH-UHFFFAOYSA-N
XLogP4.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole (CID 102943471) is 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole is Brc1nsc(Cc2cccc3ccccc23)n1.
What is the InChIKey of 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is DQKCTDPXBZNGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S/c14-13-15-12(17-16-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2.
What are the key properties of 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole?
3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 305.20 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).