pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine

C5H5N3S — CID 21107780

IUPACpyrrolo[2,1-b][1,3,4]thiadiazol-7-amine
SMILESNc1ccn2ncsc12
InChIInChI=1S/C5H5N3S/c6-4-1-2-8-5(4)9-3-7-8/h1-3H,6H2
InChIKeyITTXFEQJDGOEKB-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.98
Rot. Bonds

About pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine

pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine (PubChem CID 21107780) has the molecular formula C5H5N3S and a molecular weight of 139.18 g/mol. Its IUPAC name is pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine.

Molecular Properties

Compound Namepyrrolo[2,1-b][1,3,4]thiadiazol-7-amine
PubChem CID21107780
Molecular FormulaC5H5N3S
Molecular Weight139.18 g/mol
Exact Mass139.02
IUPAC Namepyrrolo[2,1-b][1,3,4]thiadiazol-7-amine
SMILESNc1ccn2ncsc12
InChIInChI=1S/C5H5N3S/c6-4-1-2-8-5(4)9-3-7-8/h1-3H,6H2
InChIKeyITTXFEQJDGOEKB-UHFFFAOYSA-N
XLogP0.98
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine?
The IUPAC name of pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine (CID 21107780) is pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine.
What is the SMILES notation for pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine?
The canonical SMILES for pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine is Nc1ccn2ncsc12.
What is the InChIKey of pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine?
The InChIKey is ITTXFEQJDGOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S/c6-4-1-2-8-5(4)9-3-7-8/h1-3H,6H2.
What are the key properties of pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine?
pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine has a molecular weight of 139.18 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[2,1-b][1,3,4]thiadiazol-7-amine is sourced from PubChem (CID 21107780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).