2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C11H15BrN4S3 — CID 115383304

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCCc1nn(CC)c(CSc2nnc(SC)s2)c1Br
InChIInChI=1S/C11H15BrN4S3/c1-4-7-9(12)8(16(5-2)15-7)6-18-11-14-13-10(17-3)19-11/h4-6H2,1-3H3
InChIKeyJRTREGJSAVNTQI-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.09
Rot. Bonds6

About 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 115383304) has the molecular formula C11H15BrN4S3 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID115383304
Molecular FormulaC11H15BrN4S3
Molecular Weight379.37 g/mol
Exact Mass377.96
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCCc1nn(CC)c(CSc2nnc(SC)s2)c1Br
InChIInChI=1S/C11H15BrN4S3/c1-4-7-9(12)8(16(5-2)15-7)6-18-11-14-13-10(17-3)19-11/h4-6H2,1-3H3
InChIKeyJRTREGJSAVNTQI-UHFFFAOYSA-N
XLogP4.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 115383304) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CCc1nn(CC)c(CSc2nnc(SC)s2)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is JRTREGJSAVNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4S3/c1-4-7-9(12)8(16(5-2)15-7)6-18-11-14-13-10(17-3)19-11/h4-6H2,1-3H3.
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 379.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 115383304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).