6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione

C11H8N4O2S — CID 43586495

IUPAC6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCn1cnnc1Sc1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C11H8N4O2S/c1-15-5-12-14-11(15)18-6-2-3-7-8(4-6)13-10(17)9(7)16/h2-5H,1H3,(H,13,16,17)
InChIKeyMZEFYCBBYJISAF-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.10
Rot. Bonds2

About 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione

6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 43586495) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
PubChem CID43586495
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCn1cnnc1Sc1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C11H8N4O2S/c1-15-5-12-14-11(15)18-6-2-3-7-8(4-6)13-10(17)9(7)16/h2-5H,1H3,(H,13,16,17)
InChIKeyMZEFYCBBYJISAF-UHFFFAOYSA-N
XLogP1.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (CID 43586495) is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is Cn1cnnc1Sc1ccc2c(c1)NC(=O)C2=O.
What is the InChIKey of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is MZEFYCBBYJISAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-15-5-12-14-11(15)18-6-2-3-7-8(4-6)13-10(17)9(7)16/h2-5H,1H3,(H,13,16,17).
What are the key properties of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 260.28 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 43586495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).