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

C11H9ClFN3S — CID 29073660

IUPAC4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(C3CC3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C11H9ClFN3S/c12-8-5-7(3-4-9(8)13)16-10(6-1-2-6)14-15-11(16)17/h3-6H,1-2H2,(H,15,17)
InChIKeySZWNTYZRIYRJPK-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.60
Rot. Bonds2

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

4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 29073660) has the molecular formula C11H9ClFN3S and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID29073660
Molecular FormulaC11H9ClFN3S
Molecular Weight269.73 g/mol
Exact Mass269.02
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(C3CC3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C11H9ClFN3S/c12-8-5-7(3-4-9(8)13)16-10(6-1-2-6)14-15-11(16)17/h3-6H,1-2H2,(H,15,17)
InChIKeySZWNTYZRIYRJPK-UHFFFAOYSA-N
XLogP3.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.60
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

4-(3-chlorophenyl)-5-[2-(4-methylphenyl)cyclopropyl]-4H-1,2,4-triazole-3-thiol
CID 4155436
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
5-(3-Chlorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 676236
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 40636957
4-(3-Chloro-4-Fluorophenyl)-5-(2-P-Tolylcyclopropyl)-4H-1,2,4-Triazole-3-Thiol
CID 3402738
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
CID 40636976
1,2,4-Thiadiazolidin-3-one, 4-(3-chlorophenyl)-5-imino-, (1-methylpropylidene)hydrazone
CID 9589502
2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 2803666
4-(3-chlorophenyl)-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 13176332
4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
CID 57402360

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 29073660) is 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(C3CC3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SZWNTYZRIYRJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3S/c12-8-5-7(3-4-9(8)13)16-10(6-1-2-6)14-15-11(16)17/h3-6H,1-2H2,(H,15,17).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.73 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29073660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).