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

C8H7FN4S — CID 64573228

IUPAC3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1cccc(F)c1
InChIInChI=1S/C8H7FN4S/c9-5-2-1-3-6(4-5)13-7(10)11-12-8(13)14/h1-4H,(H2,10,11)(H,12,14)
InChIKeyIBZXXAKEQHQEJL-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.65
Rot. Bonds1

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

3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64573228) has the molecular formula C8H7FN4S and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID64573228
Molecular FormulaC8H7FN4S
Molecular Weight210.24 g/mol
Exact Mass210.04
IUPAC Name3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1cccc(F)c1
InChIInChI=1S/C8H7FN4S/c9-5-2-1-3-6(4-5)13-7(10)11-12-8(13)14/h1-4H,(H2,10,11)(H,12,14)
InChIKeyIBZXXAKEQHQEJL-UHFFFAOYSA-N
XLogP1.65
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
1,3,4-Thiadiazole-2(3H)-thione, 5-anilino-
CID 707055
5-Anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667525
4-(2,4-Difluorophenyl)-3-thiosemicarbazide
CID 676451
N-(3-Fluorophenyl)hydrazinecarbothioamide
CID 2737499
4-(4-Trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 2743628
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
4-(4-Fluorophenyl)-3-thiosemicarbazide
CID 737149
4-(2-Fluorophenyl)-3-thiosemicarbazide
CID 737276
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
1,2-Dihydrobenzo[e][1,2,4]triazolo[3,4-c][1,2,4]triazine-1-thione
CID 135412971
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 64573228) is 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1cccc(F)c1.
What is the InChIKey of 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IBZXXAKEQHQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4S/c9-5-2-1-3-6(4-5)13-7(10)11-12-8(13)14/h1-4H,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 210.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64573228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).