(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C20H19BrFN3O2S — CID 41250612

IUPAC(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESO[C@H](COc1ccc(Br)cc1)CSc1nnc(-c2ccccc2F)n1C1CC1
InChIInChI=1S/C20H19BrFN3O2S/c21-13-5-9-16(10-6-13)27-11-15(26)12-28-20-24-23-19(25(20)14-7-8-14)17-3-1-2-4-18(17)22/h1-6,9-10,14-15,26H,7-8,11-12H2/t15-/m1/s1
InChIKeyCXANFTFHZDNUDB-OAHLLOKOSA-N
MW464.36 g/mol
LogP4.71
Rot. Bonds8

About (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 41250612) has the molecular formula C20H19BrFN3O2S and a molecular weight of 464.36 g/mol. Its IUPAC name is (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID41250612
Molecular FormulaC20H19BrFN3O2S
Molecular Weight464.36 g/mol
Exact Mass463.04
IUPAC Name(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESO[C@H](COc1ccc(Br)cc1)CSc1nnc(-c2ccccc2F)n1C1CC1
InChIInChI=1S/C20H19BrFN3O2S/c21-13-5-9-16(10-6-13)27-11-15(26)12-28-20-24-23-19(25(20)14-7-8-14)17-3-1-2-4-18(17)22/h1-6,9-10,14-15,26H,7-8,11-12H2/t15-/m1/s1
InChIKeyCXANFTFHZDNUDB-OAHLLOKOSA-N
XLogP4.71
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol 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-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2409626
1-(4-chlorophenoxy)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75858586
(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 52503254
N-[2-(4-chlorophenoxy)ethyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33133626
3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 8949859
4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
CID 112775742
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
CID 134045934
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972
1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796213

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 41250612) is (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is O[C@H](COc1ccc(Br)cc1)CSc1nnc(-c2ccccc2F)n1C1CC1.
What is the InChIKey of (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is CXANFTFHZDNUDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19BrFN3O2S/c21-13-5-9-16(10-6-13)27-11-15(26)12-28-20-24-23-19(25(20)14-7-8-14)17-3-1-2-4-18(17)22/h1-6,9-10,14-15,26H,7-8,11-12H2/t15-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 464.36 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 41250612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).