3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

C20H20ClF2N3OS — CID 60558323

IUPAC3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1c(SC(C)c2ccc(F)cc2F)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H20ClF2N3OS/c1-13(15-9-8-14(22)12-18(15)23)28-20-25-24-19(26(20)10-5-11-27-2)16-6-3-4-7-17(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3
InChIKeyNYCKCVARYXYDSP-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.77
Rot. Bonds8

About 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 60558323) has the molecular formula C20H20ClF2N3OS and a molecular weight of 423.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
PubChem CID60558323
Molecular FormulaC20H20ClF2N3OS
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1c(SC(C)c2ccc(F)cc2F)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H20ClF2N3OS/c1-13(15-9-8-14(22)12-18(15)23)28-20-25-24-19(26(20)10-5-11-27-2)16-6-3-4-7-17(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3
InChIKeyNYCKCVARYXYDSP-UHFFFAOYSA-N
XLogP5.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (CID 60558323) is 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is COCCCn1c(SC(C)c2ccc(F)cc2F)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is NYCKCVARYXYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3OS/c1-13(15-9-8-14(22)12-18(15)23)28-20-25-24-19(26(20)10-5-11-27-2)16-6-3-4-7-17(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 423.92 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 60558323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).