3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole

C19H18FN3S2 — CID 112784148

IUPAC3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1ccc(SCCSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H18FN3S2/c20-15-8-10-17(11-9-15)24-12-13-25-19-22-21-18(14-6-7-14)23(19)16-4-2-1-3-5-16/h1-5,8-11,14H,6-7,12-13H2
InChIKeyWSZMDJONXKTGEE-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.17
Rot. Bonds7

About 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole

3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 112784148) has the molecular formula C19H18FN3S2 and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID112784148
Molecular FormulaC19H18FN3S2
Molecular Weight371.51 g/mol
Exact Mass371.09
IUPAC Name3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1ccc(SCCSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H18FN3S2/c20-15-8-10-17(11-9-15)24-12-13-25-19-22-21-18(14-6-7-14)23(19)16-4-2-1-3-5-16/h1-5,8-11,14H,6-7,12-13H2
InChIKeyWSZMDJONXKTGEE-UHFFFAOYSA-N
XLogP5.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300788
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 21373848
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 40585542
3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 31131524
3-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 35360277
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 2084300
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole
CID 52724779
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole (CID 112784148) is 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole is Fc1ccc(SCCSc2nnc(C3CC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is WSZMDJONXKTGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3S2/c20-15-8-10-17(11-9-15)24-12-13-25-19-22-21-18(14-6-7-14)23(19)16-4-2-1-3-5-16/h1-5,8-11,14H,6-7,12-13H2.
What are the key properties of 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole?
3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 371.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 112784148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).