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

C13H9ClFN3S2 — CID 1258345

IUPAC4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C13H9ClFN3S2/c14-10-6-8(3-4-11(10)15)18-12(16-17-13(18)19)7-9-2-1-5-20-9/h1-6H,7H2,(H,17,19)
InChIKeyBVHTUFKEXKLBFF-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.37
Rot. Bonds3

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

4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1258345) has the molecular formula C13H9ClFN3S2 and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID1258345
Molecular FormulaC13H9ClFN3S2
Molecular Weight325.82 g/mol
Exact Mass324.99
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C13H9ClFN3S2/c14-10-6-8(3-4-11(10)15)18-12(16-17-13(18)19)7-9-2-1-5-20-9/h1-6H,7H2,(H,17,19)
InChIKeyBVHTUFKEXKLBFF-UHFFFAOYSA-N
XLogP4.37
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676235
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 1828691
4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 963092
4-(4-fluorophenyl)-5-(3-thienylmethyl)-4H-1,2,4-triazole-3-thiol
CID 2815829
4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 706161
4-(2-chlorophenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 1830901
4-(3-Chloro-4-fluorophenyl)-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2979665
1-(3-chloro-4-fluoro-phenyl)-3-[(E)-2-thienylmethyleneamino]thiourea
CID 11209212
1-(4-chlorophenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 44410370
1-(3-chlorophenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 44410393
1-(3,5-dichlorophenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 44410394
copper 1-(3-chloro-4-fluoro-phenyl)-3-[(E)-2-thienylmethyleneamino]thiourea
CID 49767719

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 1258345) is 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BVHTUFKEXKLBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S2/c14-10-6-8(3-4-11(10)15)18-12(16-17-13(18)19)7-9-2-1-5-20-9/h1-6H,7H2,(H,17,19).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 325.82 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1258345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).