[5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate

C19H13ClF2N4OS — CID 175156102

IUPAC[5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate
SMILESN#CSc1n[nH]c(C[C@@]2(c3ccc(F)cc3F)OC[C@H]2c2ccccc2Cl)n1
InChIInChI=1S/C19H13ClF2N4OS/c20-15-4-2-1-3-12(15)14-9-27-19(14,13-6-5-11(21)7-16(13)22)8-17-24-18(26-25-17)28-10-23/h1-7,14H,8-9H2,(H,24,25,26)/t14-,19-/m0/s1
InChIKeyUVYZJSCYYLBGKI-LIRRHRJNSA-N
MW418.86 g/mol
LogP4.56
Rot. Bonds5

About [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate

[5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate (PubChem CID 175156102) has the molecular formula C19H13ClF2N4OS and a molecular weight of 418.86 g/mol. Its IUPAC name is [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate.

Molecular Properties

Compound Name[5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate
PubChem CID175156102
Molecular FormulaC19H13ClF2N4OS
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name[5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate
SMILESN#CSc1n[nH]c(C[C@@]2(c3ccc(F)cc3F)OC[C@H]2c2ccccc2Cl)n1
InChIInChI=1S/C19H13ClF2N4OS/c20-15-4-2-1-3-12(15)14-9-27-19(14,13-6-5-11(21)7-16(13)22)8-17-24-18(26-25-17)28-10-23/h1-7,14H,8-9H2,(H,24,25,26)/t14-,19-/m0/s1
InChIKeyUVYZJSCYYLBGKI-LIRRHRJNSA-N
XLogP4.56
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate
CID 90189962
4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione
CID 175157102
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole
CID 86648922
3-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione
CID 121331444
3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione
CID 134537885
5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 87323955
5-[[2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole
CID 57020147
5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 88538779
5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole
CID 118621054
1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
CID 53241604
3-(2-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]azetidine
CID 79460895
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900

Frequently Asked Questions

What is the IUPAC name of [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
The IUPAC name of [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate (CID 175156102) is [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate.
What is the SMILES notation for [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
The canonical SMILES for [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate is N#CSc1n[nH]c(C[C@@]2(c3ccc(F)cc3F)OC[C@H]2c2ccccc2Cl)n1.
What is the InChIKey of [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
The InChIKey is UVYZJSCYYLBGKI-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H13ClF2N4OS/c20-15-4-2-1-3-12(15)14-9-27-19(14,13-6-5-11(21)7-16(13)22)8-17-24-18(26-25-17)28-10-23/h1-7,14H,8-9H2,(H,24,25,26)/t14-,19-/m0/s1.
What are the key properties of [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
[5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate has a molecular weight of 418.86 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate is sourced from PubChem (CID 175156102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).