3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H11FN4S — CID 104639086

IUPAC3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccc(F)cn2)n[nH]c1=S
InChIInChI=1S/C10H11FN4S/c1-6(2)15-9(13-14-10(15)16)8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H,14,16)
InChIKeyPLTOVVAQQVQDEL-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.72
Rot. Bonds2

About 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 104639086) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID104639086
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccc(F)cn2)n[nH]c1=S
InChIInChI=1S/C10H11FN4S/c1-6(2)15-9(13-14-10(15)16)8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H,14,16)
InChIKeyPLTOVVAQQVQDEL-UHFFFAOYSA-N
XLogP2.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 104639086) is 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2ccc(F)cn2)n[nH]c1=S.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PLTOVVAQQVQDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c1-6(2)15-9(13-14-10(15)16)8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H,14,16).
What are the key properties of 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 238.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104639086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).