(5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione

C10H12N4S — CID 97302128

IUPAC(5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione
SMILESC=CCN1C(=S)NN[C@@H]1c1ccccn1
InChIInChI=1S/C10H12N4S/c1-2-7-14-9(12-13-10(14)15)8-5-3-4-6-11-8/h2-6,9,12H,1,7H2,(H,13,15)/t9-/m0/s1
InChIKeyWPSDFGPVGZRHBP-VIFPVBQESA-N
MW220.30 g/mol
LogP0.96
Rot. Bonds3

About (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione

(5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione (PubChem CID 97302128) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione
PubChem CID97302128
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name(5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione
SMILESC=CCN1C(=S)NN[C@@H]1c1ccccn1
InChIInChI=1S/C10H12N4S/c1-2-7-14-9(12-13-10(14)15)8-5-3-4-6-11-8/h2-6,9,12H,1,7H2,(H,13,15)/t9-/m0/s1
InChIKeyWPSDFGPVGZRHBP-VIFPVBQESA-N
XLogP0.96
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione (CID 97302128) is (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione is C=CCN1C(=S)NN[C@@H]1c1ccccn1.
What is the InChIKey of (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione?
The InChIKey is WPSDFGPVGZRHBP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N4S/c1-2-7-14-9(12-13-10(14)15)8-5-3-4-6-11-8/h2-6,9,12H,1,7H2,(H,13,15)/t9-/m0/s1.
What are the key properties of (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione?
(5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione has a molecular weight of 220.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 97302128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).