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

C17H20N4O2S — CID 5061180

IUPACethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C17H20N4O2S/c1-4-14(16(22)23-5-2)24-17-20-19-15(21(17)3)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,18H,4-5H2,1-3H3
InChIKeyBANXFCBZPNYXIH-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.40
Rot. Bonds6

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

ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 5061180) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID5061180
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C17H20N4O2S/c1-4-14(16(22)23-5-2)24-17-20-19-15(21(17)3)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,18H,4-5H2,1-3H3
InChIKeyBANXFCBZPNYXIH-UHFFFAOYSA-N
XLogP3.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 5061180) is ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C.
What is the InChIKey of ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is BANXFCBZPNYXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-14(16(22)23-5-2)24-17-20-19-15(21(17)3)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,18H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 344.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 5061180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).