1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C17H18N4O2S — CID 17422832

IUPAC1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(C2CCCO2)n1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H18N4O2S/c1-10(15(22)12-9-18-13-6-3-2-5-11(12)13)24-17-19-16(20-21-17)14-7-4-8-23-14/h2-3,5-6,9-10,14,18H,4,7-8H2,1H3,(H,19,20,21)
InChIKeyHXMQLJALEPRNRS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.50
Rot. Bonds5

About 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 17422832) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID17422832
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(C2CCCO2)n1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H18N4O2S/c1-10(15(22)12-9-18-13-6-3-2-5-11(12)13)24-17-19-16(20-21-17)14-7-4-8-23-14/h2-3,5-6,9-10,14,18H,4,7-8H2,1H3,(H,19,20,21)
InChIKeyHXMQLJALEPRNRS-UHFFFAOYSA-N
XLogP3.50
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8010233
(2R)-1-(1H-indol-3-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
CID 9452468
1-(1H-indol-3-yl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24591605
1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42930898
(2S)-2-(2-fluorophenyl)sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7964667
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559
3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
CID 130719874
1-(1H-indol-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 42929503
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7712338
N-[(4-fluorophenyl)methyl]-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42894228
N-(2-methyl-6-propan-2-ylphenyl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34548640
N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40901136

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 17422832) is 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1n[nH]c(C2CCCO2)n1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is HXMQLJALEPRNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10(15(22)12-9-18-13-6-3-2-5-11(12)13)24-17-19-16(20-21-17)14-7-4-8-23-14/h2-3,5-6,9-10,14,18H,4,7-8H2,1H3,(H,19,20,21).
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 342.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 17422832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).