4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine

C6H3BrF3N5S — CID 114450072

IUPAC4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine
SMILESNc1nn(-c2nnc(C(F)(F)F)s2)cc1Br
InChIInChI=1S/C6H3BrF3N5S/c7-2-1-15(14-3(2)11)5-13-12-4(16-5)6(8,9)10/h1H,(H2,11,14)
InChIKeyKKVDDGQEGXABFW-UHFFFAOYSA-N
MW314.09 g/mol
LogP2.09
Rot. Bonds1

About 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine

4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine (PubChem CID 114450072) has the molecular formula C6H3BrF3N5S and a molecular weight of 314.09 g/mol. Its IUPAC name is 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine
PubChem CID114450072
Molecular FormulaC6H3BrF3N5S
Molecular Weight314.09 g/mol
Exact Mass312.92
IUPAC Name4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine
SMILESNc1nn(-c2nnc(C(F)(F)F)s2)cc1Br
InChIInChI=1S/C6H3BrF3N5S/c7-2-1-15(14-3(2)11)5-13-12-4(16-5)6(8,9)10/h1H,(H2,11,14)
InChIKeyKKVDDGQEGXABFW-UHFFFAOYSA-N
XLogP2.09
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine?
The IUPAC name of 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine (CID 114450072) is 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine?
The canonical SMILES for 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine is Nc1nn(-c2nnc(C(F)(F)F)s2)cc1Br.
What is the InChIKey of 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine?
The InChIKey is KKVDDGQEGXABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3N5S/c7-2-1-15(14-3(2)11)5-13-12-4(16-5)6(8,9)10/h1H,(H2,11,14).
What are the key properties of 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine?
4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine has a molecular weight of 314.09 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazol-3-amine is sourced from PubChem (CID 114450072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).