2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C22H23FN4O2S — CID 1151632

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccccc1
InChIInChI=1S/C22H23FN4O2S/c23-17-8-10-18(11-9-17)24-13-21-25-26-22(27(21)14-19-7-4-12-29-19)30-15-20(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,24H,4,7,12-15H2/t19-/m1/s1
InChIKeyOVMBZTYGAYZSMT-LJQANCHMSA-N
MW426.52 g/mol
LogP4.18
Rot. Bonds9

About 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1151632) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1151632
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccccc1
InChIInChI=1S/C22H23FN4O2S/c23-17-8-10-18(11-9-17)24-13-21-25-26-22(27(21)14-19-7-4-12-29-19)30-15-20(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,24H,4,7,12-15H2/t19-/m1/s1
InChIKeyOVMBZTYGAYZSMT-LJQANCHMSA-N
XLogP4.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1151632) is 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is OVMBZTYGAYZSMT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-17-8-10-18(11-9-17)24-13-21-25-26-22(27(21)14-19-7-4-12-29-19)30-15-20(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,24H,4,7,12-15H2/t19-/m1/s1.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 426.52 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1151632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).