3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C17H13ClFN3S — CID 844023

IUPAC3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c([C@H]3C[C@@H]3c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13ClFN3S/c18-11-3-1-10(2-4-11)14-9-15(14)16-20-21-17(23)22(16)13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23)/t14-,15+/m1/s1
InChIKeyWSPYYBNELOKGKD-CABCVRRESA-N
MW345.83 g/mol
LogP4.99
Rot. Bonds3

About 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 844023) has the molecular formula C17H13ClFN3S and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID844023
Molecular FormulaC17H13ClFN3S
Molecular Weight345.83 g/mol
Exact Mass345.05
IUPAC Name3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c([C@H]3C[C@@H]3c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13ClFN3S/c18-11-3-1-10(2-4-11)14-9-15(14)16-20-21-17(23)22(16)13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23)/t14-,15+/m1/s1
InChIKeyWSPYYBNELOKGKD-CABCVRRESA-N
XLogP4.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)-4-phenyl-
CID 726096
5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
ST50338002
CID 984192
5-(2,4-dichlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764330
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 742321
4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 6546218
4-(3-chlorophenyl)-5-[2-(4-methylphenyl)cyclopropyl]-4H-1,2,4-triazole-3-thiol
CID 4155436
4-(4-methylphenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 4744896
3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4744972
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 853297
4,5-Bis(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 789064

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 844023) is 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c([C@H]3C[C@@H]3c3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WSPYYBNELOKGKD-CABCVRRESA-N. The full InChI is InChI=1S/C17H13ClFN3S/c18-11-3-1-10(2-4-11)14-9-15(14)16-20-21-17(23)22(16)13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23)/t14-,15+/m1/s1.
What are the key properties of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 345.83 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 844023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).