1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H24FN5OS — CID 646104

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H24FN5OS/c1-2-27-20(14-24-18-11-9-17(23)10-12-18)25-26-22(27)30-15-21(29)28-13-5-7-16-6-3-4-8-19(16)28/h3-4,6,8-12,24H,2,5,7,13-15H2,1H3
InChIKeyOCPQRJZNIIWJJG-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.12
Rot. Bonds7

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 646104) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID646104
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H24FN5OS/c1-2-27-20(14-24-18-11-9-17(23)10-12-18)25-26-22(27)30-15-21(29)28-13-5-7-16-6-3-4-8-19(16)28/h3-4,6,8-12,24H,2,5,7,13-15H2,1H3
InChIKeyOCPQRJZNIIWJJG-UHFFFAOYSA-N
XLogP4.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 646104) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is OCPQRJZNIIWJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-2-27-20(14-24-18-11-9-17(23)10-12-18)25-26-22(27)30-15-21(29)28-13-5-7-16-6-3-4-8-19(16)28/h3-4,6,8-12,24H,2,5,7,13-15H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 425.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 646104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).