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

C13H12N4OS — CID 693022

IUPAC1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C13H12N4OS/c1-8-15-13(17-16-8)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,15,16,17)
InChIKeyDRUVJVCMHCGKGY-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.57
Rot. Bonds4

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

1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 693022) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID693022
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C13H12N4OS/c1-8-15-13(17-16-8)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,15,16,17)
InChIKeyDRUVJVCMHCGKGY-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 693022) is 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DRUVJVCMHCGKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-15-13(17-16-8)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,15,16,17).
What are the key properties of 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]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-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 693022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).