2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C14H17FN4S — CID 95615145

IUPAC2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CC[C@@H](c3ccccc3F)C2)c1=S
InChIInChI=1S/C14H17FN4S/c1-17-9-16-19(14(17)20)10-18-7-6-11(8-18)12-4-2-3-5-13(12)15/h2-5,9,11H,6-8,10H2,1H3/t11-/m1/s1
InChIKeyJXDXIOMREHPLCV-LLVKDONJSA-N
MW292.38 g/mol
LogP2.54
Rot. Bonds3

About 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 95615145) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID95615145
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CC[C@@H](c3ccccc3F)C2)c1=S
InChIInChI=1S/C14H17FN4S/c1-17-9-16-19(14(17)20)10-18-7-6-11(8-18)12-4-2-3-5-13(12)15/h2-5,9,11H,6-8,10H2,1H3/t11-/m1/s1
InChIKeyJXDXIOMREHPLCV-LLVKDONJSA-N
XLogP2.54
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 95615145) is 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1cnn(CN2CC[C@@H](c3ccccc3F)C2)c1=S.
What is the InChIKey of 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is JXDXIOMREHPLCV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-17-9-16-19(14(17)20)10-18-7-6-11(8-18)12-4-2-3-5-13(12)15/h2-5,9,11H,6-8,10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 292.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 95615145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).