1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole

C19H18Cl2FN3S — CID 70502376

IUPAC1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole
SMILESFC(CSCCc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2FN3S/c20-17-5-1-15(2-6-17)9-12-26-14-19(22,13-25-11-10-23-24-25)16-3-7-18(21)8-4-16/h1-8,10-11H,9,12-14H2
InChIKeyMJDUPVNCEQWXEM-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.43
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole

1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole (PubChem CID 70502376) has the molecular formula C19H18Cl2FN3S and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole
PubChem CID70502376
Molecular FormulaC19H18Cl2FN3S
Molecular Weight410.35 g/mol
Exact Mass409.06
IUPAC Name1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole
SMILESFC(CSCCc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2FN3S/c20-17-5-1-15(2-6-17)9-12-26-14-19(22,13-25-11-10-23-24-25)16-3-7-18(21)8-4-16/h1-8,10-11H,9,12-14H2
InChIKeyMJDUPVNCEQWXEM-UHFFFAOYSA-N
XLogP5.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole (CID 70502376) is 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole is FC(CSCCc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole?
The InChIKey is MJDUPVNCEQWXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3S/c20-17-5-1-15(2-6-17)9-12-26-14-19(22,13-25-11-10-23-24-25)16-3-7-18(21)8-4-16/h1-8,10-11H,9,12-14H2.
What are the key properties of 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole?
1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole has a molecular weight of 410.35 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole is sourced from PubChem (CID 70502376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).