4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione

C18H14ClF2N3OS — CID 175157102

IUPAC4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn([C@@]2(c3ccc(F)cc3F)OC[C@H]2c2ccccc2Cl)c1=S
InChIInChI=1S/C18H14ClF2N3OS/c1-23-17(26)24(10-22-23)18(13-7-6-11(20)8-16(13)21)14(9-25-18)12-4-2-3-5-15(12)19/h2-8,10,14H,9H2,1H3/t14-,18-/m0/s1
InChIKeyKPXKNJMTVBGBSN-KSSFIOAISA-N
MW393.85 g/mol
LogP4.40
Rot. Bonds3

About 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione

4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione (PubChem CID 175157102) has the molecular formula C18H14ClF2N3OS and a molecular weight of 393.85 g/mol. Its IUPAC name is 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione
PubChem CID175157102
Molecular FormulaC18H14ClF2N3OS
Molecular Weight393.85 g/mol
Exact Mass393.05
IUPAC Name4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn([C@@]2(c3ccc(F)cc3F)OC[C@H]2c2ccccc2Cl)c1=S
InChIInChI=1S/C18H14ClF2N3OS/c1-23-17(26)24(10-22-23)18(13-7-6-11(20)8-16(13)21)14(9-25-18)12-4-2-3-5-15(12)19/h2-8,10,14H,9H2,1H3/t14-,18-/m0/s1
InChIKeyKPXKNJMTVBGBSN-KSSFIOAISA-N
XLogP4.40
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione (CID 175157102) is 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione is Cn1ncn([C@@]2(c3ccc(F)cc3F)OC[C@H]2c2ccccc2Cl)c1=S.
What is the InChIKey of 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione?
The InChIKey is KPXKNJMTVBGBSN-KSSFIOAISA-N. The full InChI is InChI=1S/C18H14ClF2N3OS/c1-23-17(26)24(10-22-23)18(13-7-6-11(20)8-16(13)21)14(9-25-18)12-4-2-3-5-15(12)19/h2-8,10,14H,9H2,1H3/t14-,18-/m0/s1.
What are the key properties of 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione?
4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione has a molecular weight of 393.85 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 175157102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).