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

C16H18N4O2S — CID 4582309

IUPACmethyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCn1c(SC(C)C(=O)OC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N4O2S/c1-4-20-14(12-9-17-13-8-6-5-7-11(12)13)18-19-16(20)23-10(2)15(21)22-3/h5-10,17H,4H2,1-3H3
InChIKeySSIFRTXGUWCNLH-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.10
Rot. Bonds5

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

methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 4582309) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID4582309
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCn1c(SC(C)C(=O)OC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N4O2S/c1-4-20-14(12-9-17-13-8-6-5-7-11(12)13)18-19-16(20)23-10(2)15(21)22-3/h5-10,17H,4H2,1-3H3
InChIKeySSIFRTXGUWCNLH-UHFFFAOYSA-N
XLogP3.10
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.10
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]propanoate?
The IUPAC name of methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 4582309) is methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCn1c(SC(C)C(=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]propanoate?
The InChIKey is SSIFRTXGUWCNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-4-20-14(12-9-17-13-8-6-5-7-11(12)13)18-19-16(20)23-10(2)15(21)22-3/h5-10,17H,4H2,1-3H3.
What are the key properties of methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 330.41 g/mol, XLogP of 3.10, 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]propanoate is sourced from PubChem (CID 4582309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).