1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C14H14N4OS — CID 795916

IUPAC1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1c(C)n(C(=O)CSc2ncn[nH]2)c2ccccc12
InChIInChI=1S/C14H14N4OS/c1-9-10(2)18(12-6-4-3-5-11(9)12)13(19)7-20-14-15-8-16-17-14/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyDOQBIKMAONJCGW-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.81
Rot. Bonds3

About 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 795916) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID795916
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1c(C)n(C(=O)CSc2ncn[nH]2)c2ccccc12
InChIInChI=1S/C14H14N4OS/c1-9-10(2)18(12-6-4-3-5-11(9)12)13(19)7-20-14-15-8-16-17-14/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyDOQBIKMAONJCGW-UHFFFAOYSA-N
XLogP2.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 795916) is 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is Cc1c(C)n(C(=O)CSc2ncn[nH]2)c2ccccc12.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is DOQBIKMAONJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-10(2)18(12-6-4-3-5-11(9)12)13(19)7-20-14-15-8-16-17-14/h3-6,8H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 286.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 795916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).