3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C14H15N3O2S — CID 60645545

IUPAC3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2ccc3c(c2)CCC3)n[nH]c1=O
InChIInChI=1S/C14H15N3O2S/c1-17-13(19)15-16-14(17)20-8-12(18)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3,(H,15,19)
InChIKeyUILVCVNTRKZFDQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.57
Rot. Bonds4

About 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 60645545) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID60645545
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2ccc3c(c2)CCC3)n[nH]c1=O
InChIInChI=1S/C14H15N3O2S/c1-17-13(19)15-16-14(17)20-8-12(18)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3,(H,15,19)
InChIKeyUILVCVNTRKZFDQ-UHFFFAOYSA-N
XLogP1.57
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8624665
1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111536909
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895401
1-(2,3-dihydro-1H-inden-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 7159180
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764653
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759386
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 91962402
1-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 43413658
5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
CID 8889956
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 60645545) is 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCC(=O)c2ccc3c(c2)CCC3)n[nH]c1=O.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UILVCVNTRKZFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17-13(19)15-16-14(17)20-8-12(18)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3,(H,15,19).
What are the key properties of 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 289.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60645545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).