5-pent-4-ynyl-1,3,4-thiadiazol-2-amine

C7H9N3S — CID 118620873

IUPAC5-pent-4-ynyl-1,3,4-thiadiazol-2-amine
SMILESC#CCCCc1nnc(N)s1
InChIInChI=1S/C7H9N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h1H,3-5H2,(H2,8,10)
InChIKeyWVYXTXWNZOQZET-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.08
Rot. Bonds3

About 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine

5-pent-4-ynyl-1,3,4-thiadiazol-2-amine (PubChem CID 118620873) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-pent-4-ynyl-1,3,4-thiadiazol-2-amine
PubChem CID118620873
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name5-pent-4-ynyl-1,3,4-thiadiazol-2-amine
SMILESC#CCCCc1nnc(N)s1
InChIInChI=1S/C7H9N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h1H,3-5H2,(H2,8,10)
InChIKeyWVYXTXWNZOQZET-UHFFFAOYSA-N
XLogP1.08
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine (CID 118620873) is 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine is C#CCCCc1nnc(N)s1.
What is the InChIKey of 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WVYXTXWNZOQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h1H,3-5H2,(H2,8,10).
What are the key properties of 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine?
5-pent-4-ynyl-1,3,4-thiadiazol-2-amine has a molecular weight of 167.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pent-4-ynyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118620873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).