4-pent-4-ynylthiadiazole

C7H8N2S — CID 90876835

IUPAC4-pent-4-ynylthiadiazole
SMILESC#CCCCc1csnn1
InChIInChI=1S/C7H8N2S/c1-2-3-4-5-7-6-10-9-8-7/h1,6H,3-5H2
InChIKeyZZPJTULSDVVQEO-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.49
Rot. Bonds3

About 4-pent-4-ynylthiadiazole

4-pent-4-ynylthiadiazole (PubChem CID 90876835) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 4-pent-4-ynylthiadiazole.

Molecular Properties

Compound Name4-pent-4-ynylthiadiazole
PubChem CID90876835
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name4-pent-4-ynylthiadiazole
SMILESC#CCCCc1csnn1
InChIInChI=1S/C7H8N2S/c1-2-3-4-5-7-6-10-9-8-7/h1,6H,3-5H2
InChIKeyZZPJTULSDVVQEO-UHFFFAOYSA-N
XLogP1.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-pent-4-ynylthiadiazole?
The IUPAC name of 4-pent-4-ynylthiadiazole (CID 90876835) is 4-pent-4-ynylthiadiazole.
What is the SMILES notation for 4-pent-4-ynylthiadiazole?
The canonical SMILES for 4-pent-4-ynylthiadiazole is C#CCCCc1csnn1.
What is the InChIKey of 4-pent-4-ynylthiadiazole?
The InChIKey is ZZPJTULSDVVQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c1-2-3-4-5-7-6-10-9-8-7/h1,6H,3-5H2.
What are the key properties of 4-pent-4-ynylthiadiazole?
4-pent-4-ynylthiadiazole has a molecular weight of 152.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynylthiadiazole is sourced from PubChem (CID 90876835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).