1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H19N3O2S — CID 78759386

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1cnnc1SCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H19N3O2S/c1-21-8-7-19-11-17-18-16(19)22-10-15(20)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyBDECFSLJWRSPIZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.39
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 78759386) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID78759386
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1cnnc1SCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H19N3O2S/c1-21-8-7-19-11-17-18-16(19)22-10-15(20)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyBDECFSLJWRSPIZ-UHFFFAOYSA-N
XLogP2.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 78759386) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1cnnc1SCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BDECFSLJWRSPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-21-8-7-19-11-17-18-16(19)22-10-15(20)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 317.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 78759386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).