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

C18H16N4O2S — CID 2555233

IUPAC1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C18H16N4O2S/c1-11-12(7-8-24-11)17-20-21-18(22(17)2)25-10-16(23)14-9-19-15-6-4-3-5-13(14)15/h3-9,19H,10H2,1-2H3
InChIKeyBEDMBPCKCLFVQN-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.84
Rot. Bonds5

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

1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2555233) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2555233
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C18H16N4O2S/c1-11-12(7-8-24-11)17-20-21-18(22(17)2)25-10-16(23)14-9-19-15-6-4-3-5-13(14)15/h3-9,19H,10H2,1-2H3
InChIKeyBEDMBPCKCLFVQN-UHFFFAOYSA-N
XLogP3.84
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2555233) is 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1occc1-c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BEDMBPCKCLFVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-12(7-8-24-11)17-20-21-18(22(17)2)25-10-16(23)14-9-19-15-6-4-3-5-13(14)15/h3-9,19H,10H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 352.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2555233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).