ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C21H19FN4O2S — CID 4172915

IUPACethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-3-28-20(27)13(2)29-21-25-24-19(26(21)15-10-8-14(22)9-11-15)17-12-23-18-7-5-4-6-16(17)18/h4-13,23H,3H2,1-2H3
InChIKeyHDOXLPTTYNNBQY-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 4172915) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID4172915
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Nameethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-3-28-20(27)13(2)29-21-25-24-19(26(21)15-10-8-14(22)9-11-15)17-12-23-18-7-5-4-6-16(17)18/h4-13,23H,3H2,1-2H3
InChIKeyHDOXLPTTYNNBQY-UHFFFAOYSA-N
XLogP4.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 4137759
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334
ethyl 4-[2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4154800
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135890493
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4059356
N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
CID 136911758
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxyacetamide
CID 135731941
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 135710283
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135768486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 4172915) is ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is HDOXLPTTYNNBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-3-28-20(27)13(2)29-21-25-24-19(26(21)15-10-8-14(22)9-11-15)17-12-23-18-7-5-4-6-16(17)18/h4-13,23H,3H2,1-2H3.
What are the key properties of ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 410.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 4172915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).