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

C8H6ClFN4S — CID 64571323

IUPAC3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C8H6ClFN4S/c9-5-2-1-4(3-6(5)10)14-7(11)12-13-8(14)15/h1-3H,(H2,11,12)(H,13,15)
InChIKeyPVRVEJQKGRNIDA-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.30
Rot. Bonds1

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

3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64571323) has the molecular formula C8H6ClFN4S and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID64571323
Molecular FormulaC8H6ClFN4S
Molecular Weight244.68 g/mol
Exact Mass244.00
IUPAC Name3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C8H6ClFN4S/c9-5-2-1-4(3-6(5)10)14-7(11)12-13-8(14)15/h1-3H,(H2,11,12)(H,13,15)
InChIKeyPVRVEJQKGRNIDA-UHFFFAOYSA-N
XLogP2.30
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.30
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

5-(4-Chloroanilino)-1,3,4-thiadiazole-2(3H)-thione
CID 2730993
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
3-(4-chloroanilino)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 9797885
Hydrazinecarboximidamide, N-(aminothioxomethyl)-N-(4-chlorophenyl)-2-(1-methylpropylidene)-, monohydrochloride
CID 9589203
1,2,4-Thiadiazolidin-3-one, 4-(4-chlorophenyl)-5-imino-, (1-methylpropylidene)hydrazone
CID 9589499
4-(4-Chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
CID 1487986

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 64571323) is 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PVRVEJQKGRNIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4S/c9-5-2-1-4(3-6(5)10)14-7(11)12-13-8(14)15/h1-3H,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 244.68 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).