3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C15H18N4O2S — CID 137204470

IUPAC3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)[C@H]1CN(C(=O)CSc2n[nH]c(=O)[nH]2)c2ccccc21
InChIInChI=1S/C15H18N4O2S/c1-9(2)11-7-19(12-6-4-3-5-10(11)12)13(20)8-22-15-16-14(21)17-18-15/h3-6,9,11H,7-8H2,1-2H3,(H2,16,17,18,21)/t11-/m1/s1
InChIKeyHFENCYBTLKZBBU-LLVKDONJSA-N
MW318.40 g/mol
LogP1.98
Rot. Bonds4

About 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one

3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137204470) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137204470
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)[C@H]1CN(C(=O)CSc2n[nH]c(=O)[nH]2)c2ccccc21
InChIInChI=1S/C15H18N4O2S/c1-9(2)11-7-19(12-6-4-3-5-10(11)12)13(20)8-22-15-16-14(21)17-18-15/h3-6,9,11H,7-8H2,1-2H3,(H2,16,17,18,21)/t11-/m1/s1
InChIKeyHFENCYBTLKZBBU-LLVKDONJSA-N
XLogP1.98
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

1,3-oxazol-2-yl-(3-propan-2-yl-2,3-dihydroindol-1-yl)methanone
CID 126830105
N-(2-methylpyrimidin-5-yl)-3-propan-2-yl-2,3-dihydroindole-1-carboxamide
CID 128612323
(3-propan-2-yl-2,3-dihydroindol-1-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 166244451
1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691427
1-(3-methyl-2,3-dihydroindol-1-yl)-2-[2-(3-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 75403700
ethane;1-methyl-3-propan-2-yl-2,3-dihydroindole
CID 177010741
1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691335
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-propan-2-yloxyethanone
CID 112603238
1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone
CID 18435668
[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]methanone
CID 129479738
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 137204470) is 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one is CC(C)[C@H]1CN(C(=O)CSc2n[nH]c(=O)[nH]2)c2ccccc21.
What is the InChIKey of 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HFENCYBTLKZBBU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9(2)11-7-19(12-6-4-3-5-10(11)12)13(20)8-22-15-16-14(21)17-18-15/h3-6,9,11H,7-8H2,1-2H3,(H2,16,17,18,21)/t11-/m1/s1.
What are the key properties of 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 318.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]ethyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137204470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).