5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C11H16BrN5S — CID 843702

IUPAC5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CCn2nc(C)c(Br)c2C)s1
InChIInChI=1S/C11H16BrN5S/c1-4-13-11-15-14-9(18-11)5-6-17-8(3)10(12)7(2)16-17/h4-6H2,1-3H3,(H,13,15)
InChIKeyLQBXDGXVNDNUSF-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.79
Rot. Bonds5

About 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 843702) has the molecular formula C11H16BrN5S and a molecular weight of 330.26 g/mol. Its IUPAC name is 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID843702
Molecular FormulaC11H16BrN5S
Molecular Weight330.26 g/mol
Exact Mass329.03
IUPAC Name5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CCn2nc(C)c(Br)c2C)s1
InChIInChI=1S/C11H16BrN5S/c1-4-13-11-15-14-9(18-11)5-6-17-8(3)10(12)7(2)16-17/h4-6H2,1-3H3,(H,13,15)
InChIKeyLQBXDGXVNDNUSF-UHFFFAOYSA-N
XLogP2.79
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 843702) is 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(CCn2nc(C)c(Br)c2C)s1.
What is the InChIKey of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is LQBXDGXVNDNUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5S/c1-4-13-11-15-14-9(18-11)5-6-17-8(3)10(12)7(2)16-17/h4-6H2,1-3H3,(H,13,15).
What are the key properties of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 330.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 843702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).