5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

C19H19FN4S — CID 5122454

IUPAC5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1cccc(-c2nn(CN3CCCC3)c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C19H19FN4S/c20-16-8-6-7-15(13-16)18-21-23(14-22-11-4-5-12-22)19(25)24(18)17-9-2-1-3-10-17/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyQLOVLXURLDQEQS-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.26
Rot. Bonds4

About 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 5122454) has the molecular formula C19H19FN4S and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID5122454
Molecular FormulaC19H19FN4S
Molecular Weight354.45 g/mol
Exact Mass354.13
IUPAC Name5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1cccc(-c2nn(CN3CCCC3)c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C19H19FN4S/c20-16-8-6-7-15(13-16)18-21-23(14-22-11-4-5-12-22)19(25)24(18)17-9-2-1-3-10-17/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyQLOVLXURLDQEQS-UHFFFAOYSA-N
XLogP4.26
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.26
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 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 5122454) is 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is Fc1cccc(-c2nn(CN3CCCC3)c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is QLOVLXURLDQEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4S/c20-16-8-6-7-15(13-16)18-21-23(14-22-11-4-5-12-22)19(25)24(18)17-9-2-1-3-10-17/h1-3,6-10,13H,4-5,11-12,14H2.
What are the key properties of 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 354.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 5122454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).