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

C20H17FN4O2S — CID 4061338

IUPACmethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2S/c1-12(19(26)27-2)28-20-24-23-18(25(20)14-9-7-13(21)8-10-14)16-11-22-17-6-4-3-5-15(16)17/h3-12,22H,1-2H3
InChIKeyCDDFNVBHXGFQMJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.21
Rot. Bonds5

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

methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 4061338) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID4061338
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2S/c1-12(19(26)27-2)28-20-24-23-18(25(20)14-9-7-13(21)8-10-14)16-11-22-17-6-4-3-5-15(16)17/h3-12,22H,1-2H3
InChIKeyCDDFNVBHXGFQMJ-UHFFFAOYSA-N
XLogP4.21
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 4061338) is methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is CDDFNVBHXGFQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-12(19(26)27-2)28-20-24-23-18(25(20)14-9-7-13(21)8-10-14)16-11-22-17-6-4-3-5-15(16)17/h3-12,22H,1-2H3.
What are the key properties of methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 396.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 4061338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).