3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole

C20H19BrFN3OS — CID 41113443

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C20H19BrFN3OS/c21-16-7-3-14(4-8-16)13-27-20-24-23-19(15-5-9-17(22)10-6-15)25(20)12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2/t18-/m1/s1
InChIKeyQDOBMDCHRTZPQO-GOSISDBHSA-N
MW448.36 g/mol
LogP5.32
Rot. Bonds6

About 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 41113443) has the molecular formula C20H19BrFN3OS and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID41113443
Molecular FormulaC20H19BrFN3OS
Molecular Weight448.36 g/mol
Exact Mass447.04
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C20H19BrFN3OS/c21-16-7-3-14(4-8-16)13-27-20-24-23-19(15-5-9-17(22)10-6-15)25(20)12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2/t18-/m1/s1
InChIKeyQDOBMDCHRTZPQO-GOSISDBHSA-N
XLogP5.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-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-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724032
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41214700
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 41272778

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole (CID 41113443) is 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole is Fc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is QDOBMDCHRTZPQO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19BrFN3OS/c21-16-7-3-14(4-8-16)13-27-20-24-23-19(15-5-9-17(22)10-6-15)25(20)12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2/t18-/m1/s1.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 448.36 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 41113443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).