ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate

C23H25F2N5O3S — CID 3181189

IUPACethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC)c1ccc(F)cc1
InChIInChI=1S/C23H25F2N5O3S/c1-3-29-20(13-26-18-9-5-16(24)6-10-18)27-28-23(29)34-15-21(31)30(14-22(32)33-4-2)19-11-7-17(25)8-12-19/h5-12,26H,3-4,13-15H2,1-2H3
InChIKeyLAONCXNYXCZMKM-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.88
Rot. Bonds11

About ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate

ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate (PubChem CID 3181189) has the molecular formula C23H25F2N5O3S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate
PubChem CID3181189
Molecular FormulaC23H25F2N5O3S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Nameethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC)c1ccc(F)cc1
InChIInChI=1S/C23H25F2N5O3S/c1-3-29-20(13-26-18-9-5-16(24)6-10-18)27-28-23(29)34-15-21(31)30(14-22(32)33-4-2)19-11-7-17(25)8-12-19/h5-12,26H,3-4,13-15H2,1-2H3
InChIKeyLAONCXNYXCZMKM-UHFFFAOYSA-N
XLogP3.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate (CID 3181189) is ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate?
The InChIKey is LAONCXNYXCZMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3S/c1-3-29-20(13-26-18-9-5-16(24)6-10-18)27-28-23(29)34-15-21(31)30(14-22(32)33-4-2)19-11-7-17(25)8-12-19/h5-12,26H,3-4,13-15H2,1-2H3.
What are the key properties of ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate?
ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate has a molecular weight of 489.55 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate is sourced from PubChem (CID 3181189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).