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

C15H16N4O2S — CID 4061337

IUPACmethyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C15H16N4O2S/c1-3-19-14(17-18-15(19)22-9-13(20)21-2)11-8-16-12-7-5-4-6-10(11)12/h4-8,16H,3,9H2,1-2H3
InChIKeyLCSXFBYDTKEYKK-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.71
Rot. Bonds5

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

methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 4061337) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID4061337
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Namemethyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C15H16N4O2S/c1-3-19-14(17-18-15(19)22-9-13(20)21-2)11-8-16-12-7-5-4-6-10(11)12/h4-8,16H,3,9H2,1-2H3
InChIKeyLCSXFBYDTKEYKK-UHFFFAOYSA-N
XLogP2.71
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 4061337) is methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OC)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LCSXFBYDTKEYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-3-19-14(17-18-15(19)22-9-13(20)21-2)11-8-16-12-7-5-4-6-10(11)12/h4-8,16H,3,9H2,1-2H3.
What are the key properties of methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 316.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 4061337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).