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

C13H12N4OS — CID 2514986

IUPAC1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N4OS/c1-17-8-15-16-13(17)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,8,14H,7H2,1H3
InChIKeySPUWUSRRRBXRLW-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.27
Rot. Bonds4

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

1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2514986) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2514986
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N4OS/c1-17-8-15-16-13(17)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,8,14H,7H2,1H3
InChIKeySPUWUSRRRBXRLW-UHFFFAOYSA-N
XLogP2.27
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]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
Dendrodoine
CID 126514
3-[4-(4-Amino-butyl)-5-quinolin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(7-methyl-1H-indol-3-yl)-propan-1-one
CID 11705763
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2128395
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2368552
1-(2-methyl-1H-indol-3-yl)-2-(2-thiazolylamino)ethanone
CID 912279
2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(1H-indol-3-yl)ethanone
CID 1255215
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-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2522847
1-(1H-indol-3-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 3894771

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2514986) is 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SPUWUSRRRBXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-17-8-15-16-13(17)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,8,14H,7H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 272.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2514986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).