2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C22H24FN5O2S — CID 1130232

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H24FN5O2S/c1-16-2-8-19(9-3-16)28-20(14-24-18-6-4-17(23)5-7-18)25-26-22(28)31-15-21(29)27-10-12-30-13-11-27/h2-9,24H,10-15H2,1H3
InChIKeyPNUHDZWBMXXNTE-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.28
Rot. Bonds7

About 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1130232) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1130232
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H24FN5O2S/c1-16-2-8-19(9-3-16)28-20(14-24-18-6-4-17(23)5-7-18)25-26-22(28)31-15-21(29)27-10-12-30-13-11-27/h2-9,24H,10-15H2,1H3
InChIKeyPNUHDZWBMXXNTE-UHFFFAOYSA-N
XLogP3.28
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.28
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1130232) is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is PNUHDZWBMXXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-16-2-8-19(9-3-16)28-20(14-24-18-6-4-17(23)5-7-18)25-26-22(28)31-15-21(29)27-10-12-30-13-11-27/h2-9,24H,10-15H2,1H3.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 441.53 g/mol, XLogP of 3.28, 7 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1130232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).