5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine

C11H16BrN5S — CID 4765335

IUPAC5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(-c2nn(C)c(C)c2Br)s1
InChIInChI=1S/C11H16BrN5S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)17(3)16-9/h4-6H2,1-3H3,(H,13,15)
InChIKeyWJDKAALVQNHEOQ-UHFFFAOYSA-N
MW330.26 g/mol
LogP3.22
Rot. Bonds5

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

5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine (PubChem CID 4765335) has the molecular formula C11H16BrN5S and a molecular weight of 330.26 g/mol. Its IUPAC name is 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine
PubChem CID4765335
Molecular FormulaC11H16BrN5S
Molecular Weight330.26 g/mol
Exact Mass329.03
IUPAC Name5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(-c2nn(C)c(C)c2Br)s1
InChIInChI=1S/C11H16BrN5S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)17(3)16-9/h4-6H2,1-3H3,(H,13,15)
InChIKeyWJDKAALVQNHEOQ-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 843702
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-butyl-1,3,4-thiadiazol-2-amine
CID 1767587
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 4765571
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4765629
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4765202
N-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-isobutylamine
CID 756792
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 842840
N-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 4143234
5-(1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 4184673
5-isopropyl-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 131952821
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 3547029
5-(2,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4089127

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine (CID 4765335) is 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(-c2nn(C)c(C)c2Br)s1.
What is the InChIKey of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WJDKAALVQNHEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)17(3)16-9/h4-6H2,1-3H3,(H,13,15).
What are the key properties of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine?
5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine has a molecular weight of 330.26 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-butyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4765335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).