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

C19H15FN4O2S — CID 4610737

IUPACmethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O2S/c1-26-17(25)11-27-19-23-22-18(24(19)13-8-6-12(20)7-9-13)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,11H2,1H3
InChIKeyNHTDLSDTBWLPOT-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.82
Rot. Bonds5

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

methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 4610737) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID4610737
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O2S/c1-26-17(25)11-27-19-23-22-18(24(19)13-8-6-12(20)7-9-13)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,11H2,1H3
InChIKeyNHTDLSDTBWLPOT-UHFFFAOYSA-N
XLogP3.82
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]acetate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 4610737) is methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-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]acetate?
The InChIKey is NHTDLSDTBWLPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-26-17(25)11-27-19-23-22-18(24(19)13-8-6-12(20)7-9-13)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,11H2,1H3.
What are the key properties of methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 382.42 g/mol, XLogP of 3.82, 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]acetate is sourced from PubChem (CID 4610737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).