1-(thiadiazol-5-yl)pent-3-yn-1-amine

C7H9N3S — CID 105112426

IUPAC1-(thiadiazol-5-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cnns1
InChIInChI=1S/C7H9N3S/c1-2-3-4-6(8)7-5-9-10-11-7/h5-6H,4,8H2,1H3
InChIKeyUENUEXJOWDRJPY-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.95
Rot. Bonds2

About 1-(thiadiazol-5-yl)pent-3-yn-1-amine

1-(thiadiazol-5-yl)pent-3-yn-1-amine (PubChem CID 105112426) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 1-(thiadiazol-5-yl)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(thiadiazol-5-yl)pent-3-yn-1-amine
PubChem CID105112426
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name1-(thiadiazol-5-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cnns1
InChIInChI=1S/C7H9N3S/c1-2-3-4-6(8)7-5-9-10-11-7/h5-6H,4,8H2,1H3
InChIKeyUENUEXJOWDRJPY-UHFFFAOYSA-N
XLogP0.95
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(thiadiazol-5-yl)pent-3-yn-1-amine?
The IUPAC name of 1-(thiadiazol-5-yl)pent-3-yn-1-amine (CID 105112426) is 1-(thiadiazol-5-yl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(thiadiazol-5-yl)pent-3-yn-1-amine?
The canonical SMILES for 1-(thiadiazol-5-yl)pent-3-yn-1-amine is CC#CCC(N)c1cnns1.
What is the InChIKey of 1-(thiadiazol-5-yl)pent-3-yn-1-amine?
The InChIKey is UENUEXJOWDRJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-3-4-6(8)7-5-9-10-11-7/h5-6H,4,8H2,1H3.
What are the key properties of 1-(thiadiazol-5-yl)pent-3-yn-1-amine?
1-(thiadiazol-5-yl)pent-3-yn-1-amine has a molecular weight of 167.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-5-yl)pent-3-yn-1-amine is sourced from PubChem (CID 105112426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).