3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C15H18N4O2S — CID 2413171

IUPAC3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCc3ccccc32)n[nH]c1=O
InChIInChI=1S/C15H18N4O2S/c1-2-8-19-14(21)16-17-15(19)22-10-13(20)18-9-7-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3,(H,16,21)
InChIKeyZHDXRQXIKQEVEM-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.66
Rot. Bonds5

About 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2413171) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2413171
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCc3ccccc32)n[nH]c1=O
InChIInChI=1S/C15H18N4O2S/c1-2-8-19-14(21)16-17-15(19)22-10-13(20)18-9-7-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3,(H,16,21)
InChIKeyZHDXRQXIKQEVEM-UHFFFAOYSA-N
XLogP1.66
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 2413171) is 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)N2CCc3ccccc32)n[nH]c1=O.
What is the InChIKey of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZHDXRQXIKQEVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-2-8-19-14(21)16-17-15(19)22-10-13(20)18-9-7-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3,(H,16,21).
What are the key properties of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 318.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2413171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).