3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole

C19H16BrClFN3OS — CID 24593644

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(Br)c1
InChIInChI=1S/C19H16BrClFN3OS/c20-15-9-13(22)6-5-12(15)11-27-19-24-23-18(25(19)14-7-8-14)10-26-17-4-2-1-3-16(17)21/h1-6,9,14H,7-8,10-11H2
InChIKeyFVLOSZDVRQTEKW-UHFFFAOYSA-N
MW468.78 g/mol
LogP6.04
Rot. Bonds7

About 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole (PubChem CID 24593644) has the molecular formula C19H16BrClFN3OS and a molecular weight of 468.78 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
PubChem CID24593644
Molecular FormulaC19H16BrClFN3OS
Molecular Weight468.78 g/mol
Exact Mass466.99
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(Br)c1
InChIInChI=1S/C19H16BrClFN3OS/c20-15-9-13(22)6-5-12(15)11-27-19-24-23-18(25(19)14-7-8-14)10-26-17-4-2-1-3-16(17)21/h1-6,9,14H,7-8,10-11H2
InChIKeyFVLOSZDVRQTEKW-UHFFFAOYSA-N
XLogP6.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-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

Related Compounds

3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7360289
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 112776415
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 7755001
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7755003
3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18166827
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7755114
5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558193
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 5174787
2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 38867314
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitrile
CID 26486963
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4665228
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7755014

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole (CID 24593644) is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole is Fc1ccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole?
The InChIKey is FVLOSZDVRQTEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClFN3OS/c20-15-9-13(22)6-5-12(15)11-27-19-24-23-18(25(19)14-7-8-14)10-26-17-4-2-1-3-16(17)21/h1-6,9,14H,7-8,10-11H2.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole?
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole has a molecular weight of 468.78 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 24593644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).