4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C11H12N4S — CID 726845

IUPAC4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C11H12N4S/c1-8(2)7-15-10(13-14-11(15)16)9-3-5-12-6-4-9/h3-6H,1,7H2,2H3,(H,14,16)
InChIKeyGYHJQLOQTQUOHY-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.58
Rot. Bonds3

About 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 726845) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID726845
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C11H12N4S/c1-8(2)7-15-10(13-14-11(15)16)9-3-5-12-6-4-9/h3-6H,1,7H2,2H3,(H,14,16)
InChIKeyGYHJQLOQTQUOHY-UHFFFAOYSA-N
XLogP2.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 726845) is 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is C=C(C)Cn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GYHJQLOQTQUOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-8(2)7-15-10(13-14-11(15)16)9-3-5-12-6-4-9/h3-6H,1,7H2,2H3,(H,14,16).
What are the key properties of 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 232.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 726845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).