1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H16N4OS — CID 2128395

IUPAC1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1cccc2c(C(=O)CSc3nncn3C)c[nH]c12
InChIInChI=1S/C15H16N4OS/c1-3-10-5-4-6-11-12(7-16-14(10)11)13(20)8-21-15-18-17-9-19(15)2/h4-7,9,16H,3,8H2,1-2H3
InChIKeyCRKRTOFODBJDPH-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.83
Rot. Bonds5

About 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2128395) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2128395
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1cccc2c(C(=O)CSc3nncn3C)c[nH]c12
InChIInChI=1S/C15H16N4OS/c1-3-10-5-4-6-11-12(7-16-14(10)11)13(20)8-21-15-18-17-9-19(15)2/h4-7,9,16H,3,8H2,1-2H3
InChIKeyCRKRTOFODBJDPH-UHFFFAOYSA-N
XLogP2.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2128395) is 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1cccc2c(C(=O)CSc3nncn3C)c[nH]c12.
What is the InChIKey of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is CRKRTOFODBJDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-3-10-5-4-6-11-12(7-16-14(10)11)13(20)8-21-15-18-17-9-19(15)2/h4-7,9,16H,3,8H2,1-2H3.
What are the key properties of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 300.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2128395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).