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

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

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Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 651617
({5-[(4-fluoroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
CID 1151080
N-Cyclohexyl-2-[4-(4-fluoro-phenyl)-5-(methanesulfonylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645531
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 654657
N-(4-methylphenyl)-2-{[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1211201
N-benzyl-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1313776
2-{[5-(methoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-(1-phenylethyl)acetamide
CID 2961797
2-{[4-ethyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 2993973
N-(2-fluorophenyl)-2-(4-methyl-5-{[2-(4-morpholinyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)acetamide
CID 2994176
2-[5-[(4-Fluoro-phenylamino)-methyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 3168052

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).