3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

C14H12Cl2FN3S — CID 16612753

IUPAC3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCC3CC3(Cl)Cl)n[nH]2)cc1
InChIInChI=1S/C14H12Cl2FN3S/c15-14(16)7-10(14)8-21-13-18-12(19-20-13)6-3-9-1-4-11(17)5-2-9/h1-6,10H,7-8H2,(H,18,19,20)/b6-3+
InChIKeyRXXAXDKTFAOKIF-ZZXKWVIFSA-N
MW344.24 g/mol
LogP4.40
Rot. Bonds5

About 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (PubChem CID 16612753) has the molecular formula C14H12Cl2FN3S and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
PubChem CID16612753
Molecular FormulaC14H12Cl2FN3S
Molecular Weight344.24 g/mol
Exact Mass343.01
IUPAC Name3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCC3CC3(Cl)Cl)n[nH]2)cc1
InChIInChI=1S/C14H12Cl2FN3S/c15-14(16)7-10(14)8-21-13-18-12(19-20-13)6-3-9-1-4-11(17)5-2-9/h1-6,10H,7-8H2,(H,18,19,20)/b6-3+
InChIKeyRXXAXDKTFAOKIF-ZZXKWVIFSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
5-[(2-chlorobenzyl)thio]-3-propyl-1H-1,2,4-triazole
CID 724561
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
5-[(4-chlorobenzyl)thio]-3-ethyl-1H-1,2,4-triazole
CID 724554
3-(benzylsulfanyl)-5-ethyl-4H-1,2,4-triazole
CID 724552
3-[(4-fluorobenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazole
CID 724565
3-ethyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazole
CID 2223206
2-chloro-6-fluorobenzyl 3-methyl-1H-1,2,4-triazol-5-yl sulfide
CID 724547
5-((4-chlorobenzyl)thio)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 339583
5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 24633840
5-((2-fluorobenzyl)thio)-3-methyl-1H-1,2,4-triazole
CID 4662121
3-[(4-Fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 827896

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (CID 16612753) is 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCC3CC3(Cl)Cl)n[nH]2)cc1.
What is the InChIKey of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is RXXAXDKTFAOKIF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12Cl2FN3S/c15-14(16)7-10(14)8-21-13-18-12(19-20-13)6-3-9-1-4-11(17)5-2-9/h1-6,10H,7-8H2,(H,18,19,20)/b6-3+.
What are the key properties of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 344.24 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16612753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).