1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H19N5OS — CID 2529809

IUPAC1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1cccc2c(C(=O)CSc3nnc(-c4ccncc4)n3C)c[nH]c12
InChIInChI=1S/C20H19N5OS/c1-3-13-5-4-6-15-16(11-22-18(13)15)17(26)12-27-20-24-23-19(25(20)2)14-7-9-21-10-8-14/h4-11,22H,3,12H2,1-2H3
InChIKeyUBONFVZHIHKJBB-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.90
Rot. Bonds6

About 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2529809) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2529809
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1cccc2c(C(=O)CSc3nnc(-c4ccncc4)n3C)c[nH]c12
InChIInChI=1S/C20H19N5OS/c1-3-13-5-4-6-15-16(11-22-18(13)15)17(26)12-27-20-24-23-19(25(20)2)14-7-9-21-10-8-14/h4-11,22H,3,12H2,1-2H3
InChIKeyUBONFVZHIHKJBB-UHFFFAOYSA-N
XLogP3.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2529809) is 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1cccc2c(C(=O)CSc3nnc(-c4ccncc4)n3C)c[nH]c12.
What is the InChIKey of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is UBONFVZHIHKJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-3-13-5-4-6-15-16(11-22-18(13)15)17(26)12-27-20-24-23-19(25(20)2)14-7-9-21-10-8-14/h4-11,22H,3,12H2,1-2H3.
What are the key properties of 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 377.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2529809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).