4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C14H12FN3S2 — CID 2027661

IUPAC4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccc(F)cc1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C14H12FN3S2/c1-9(10-4-6-11(15)7-5-10)18-13(16-17-14(18)19)12-3-2-8-20-12/h2-9H,1H3,(H,17,19)/t9-/m0/s1
InChIKeyBONCYRDOUOIJMP-VIFPVBQESA-N
MW305.40 g/mol
LogP4.42
Rot. Bonds3

About 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2027661) has the molecular formula C14H12FN3S2 and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID2027661
Molecular FormulaC14H12FN3S2
Molecular Weight305.40 g/mol
Exact Mass305.05
IUPAC Name4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccc(F)cc1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C14H12FN3S2/c1-9(10-4-6-11(15)7-5-10)18-13(16-17-14(18)19)12-3-2-8-20-12/h2-9H,1H3,(H,17,19)/t9-/m0/s1
InChIKeyBONCYRDOUOIJMP-VIFPVBQESA-N
XLogP4.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.42
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-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 2027661) is 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is C[C@@H](c1ccc(F)cc1)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BONCYRDOUOIJMP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12FN3S2/c1-9(10-4-6-11(15)7-5-10)18-13(16-17-14(18)19)12-3-2-8-20-12/h2-9H,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 305.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2027661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).