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

C20H19N5O2S — CID 2464557

IUPAC1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C20H19N5O2S/c1-27-11-10-25-19(14-6-8-21-9-7-14)23-24-20(25)28-13-18(26)16-12-22-17-5-3-2-4-15(16)17/h2-9,12,22H,10-11,13H2,1H3
InChIKeyMTIHCGUWUPYBOR-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.44
Rot. Bonds8

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

1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2464557) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2464557
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C20H19N5O2S/c1-27-11-10-25-19(14-6-8-21-9-7-14)23-24-20(25)28-13-18(26)16-12-22-17-5-3-2-4-15(16)17/h2-9,12,22H,10-11,13H2,1H3
InChIKeyMTIHCGUWUPYBOR-UHFFFAOYSA-N
XLogP3.44
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2464557) is 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MTIHCGUWUPYBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-27-11-10-25-19(14-6-8-21-9-7-14)23-24-20(25)28-13-18(26)16-12-22-17-5-3-2-4-15(16)17/h2-9,12,22H,10-11,13H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2464557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).