4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione

C13H10FN3S2 — CID 2815829

IUPAC4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cc3ccsc3)n[nH]c2=S)cc1
InChIInChI=1S/C13H10FN3S2/c14-10-1-3-11(4-2-10)17-12(15-16-13(17)18)7-9-5-6-19-8-9/h1-6,8H,7H2,(H,16,18)
InChIKeyPOPZTVULKOVMGH-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.72
Rot. Bonds3

About 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione

4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2815829) has the molecular formula C13H10FN3S2 and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2815829
Molecular FormulaC13H10FN3S2
Molecular Weight291.38 g/mol
Exact Mass291.03
IUPAC Name4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cc3ccsc3)n[nH]c2=S)cc1
InChIInChI=1S/C13H10FN3S2/c14-10-1-3-11(4-2-10)17-12(15-16-13(17)18)7-9-5-6-19-8-9/h1-6,8H,7H2,(H,16,18)
InChIKeyPOPZTVULKOVMGH-UHFFFAOYSA-N
XLogP3.72
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.72
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 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 2815829) is 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(Cc3ccsc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is POPZTVULKOVMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S2/c14-10-1-3-11(4-2-10)17-12(15-16-13(17)18)7-9-5-6-19-8-9/h1-6,8H,7H2,(H,16,18).
What are the key properties of 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 291.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2815829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).