(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C25H22F3N3O2S — CID 26194673

IUPAC(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCn1c(SC[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C25H22F3N3O2S/c1-31-24(21-4-2-3-5-22(21)28)29-30-25(31)34-15-20(32)14-33-23(16-6-10-18(26)11-7-16)17-8-12-19(27)13-9-17/h2-13,20,23,32H,14-15H2,1H3/t20-/m1/s1
InChIKeyFMMHVCHVIIMIGY-HXUWFJFHSA-N
MW485.53 g/mol
LogP5.16
Rot. Bonds9

About (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 26194673) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID26194673
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCn1c(SC[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C25H22F3N3O2S/c1-31-24(21-4-2-3-5-22(21)28)29-30-25(31)34-15-20(32)14-33-23(16-6-10-18(26)11-7-16)17-8-12-19(27)13-9-17/h2-13,20,23,32H,14-15H2,1H3/t20-/m1/s1
InChIKeyFMMHVCHVIIMIGY-HXUWFJFHSA-N
XLogP5.16
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 26486553
1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 42896378
3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112785164
3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879409
1-(4-fluorophenoxy)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 18130337
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908292
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
1-[bis(4-fluorophenyl)methoxy]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-ol
CID 78815982
(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 41250612
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2529169

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 26194673) is (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is Cn1c(SC[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1-c1ccccc1F.
What is the InChIKey of (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is FMMHVCHVIIMIGY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-31-24(21-4-2-3-5-22(21)28)29-30-25(31)34-15-20(32)14-33-23(16-6-10-18(26)11-7-16)17-8-12-19(27)13-9-17/h2-13,20,23,32H,14-15H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 485.53 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 26194673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).