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

C19H17N5OS — CID 17416892

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C19H17N5OS/c1-12-17(14-7-3-4-8-15(14)21-12)16(25)11-26-19-23-22-18(24(19)2)13-6-5-9-20-10-13/h3-10,21H,11H2,1-2H3
InChIKeyAYRXCXXSTXYECP-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.64
Rot. Bonds5

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

1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 17416892) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID17416892
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C19H17N5OS/c1-12-17(14-7-3-4-8-15(14)21-12)16(25)11-26-19-23-22-18(24(19)2)13-6-5-9-20-10-13/h3-10,21H,11H2,1-2H3
InChIKeyAYRXCXXSTXYECP-UHFFFAOYSA-N
XLogP3.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 17416892) is 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AYRXCXXSTXYECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12-17(14-7-3-4-8-15(14)21-12)16(25)11-26-19-23-22-18(24(19)2)13-6-5-9-20-10-13/h3-10,21H,11H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 363.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 17416892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).