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

C13H12N4OS — CID 719013

IUPAC1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H12N4OS/c1-8-12(9-4-2-3-5-10(9)16-8)11(18)6-19-13-14-7-15-17-13/h2-5,7,16H,6H2,1H3,(H,14,15,17)
InChIKeyBPLSGQFUENKNBY-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.57
Rot. Bonds4

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

1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 719013) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID719013
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H12N4OS/c1-8-12(9-4-2-3-5-10(9)16-8)11(18)6-19-13-14-7-15-17-13/h2-5,7,16H,6H2,1H3,(H,14,15,17)
InChIKeyBPLSGQFUENKNBY-UHFFFAOYSA-N
XLogP2.57
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 693022
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2128395
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 16330578
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2086364
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2124621
1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2457886
1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2514986
1-(1H-indol-3-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 3894771
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 1242828
1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 940026
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 16316862
1-(2,3-dimethyl-1H-indol-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 795916

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 719013) is 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1ncn[nH]1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is BPLSGQFUENKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-12(9-4-2-3-5-10(9)16-8)11(18)6-19-13-14-7-15-17-13/h2-5,7,16H,6H2,1H3,(H,14,15,17).
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 272.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 719013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).