5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one

C21H24N4O2S — CID 8023202

IUPAC5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESC=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1C1CCCCC1
InChIInChI=1S/C21H24N4O2S/c1-2-10-25-20(14-6-4-3-5-7-14)23-24-21(25)28-13-18(26)15-8-9-17-16(11-15)12-19(27)22-17/h2,8-9,11,14H,1,3-7,10,12-13H2,(H,22,27)
InChIKeyYZZKARIPWOCAII-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.98
Rot. Bonds7

About 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one

5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (PubChem CID 8023202) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
PubChem CID8023202
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESC=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1C1CCCCC1
InChIInChI=1S/C21H24N4O2S/c1-2-10-25-20(14-6-4-3-5-7-14)23-24-21(25)28-13-18(26)15-8-9-17-16(11-15)12-19(27)22-17/h2,8-9,11,14H,1,3-7,10,12-13H2,(H,22,27)
InChIKeyYZZKARIPWOCAII-UHFFFAOYSA-N
XLogP3.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 16502674
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 39537580
N-cyclohexyl-2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17264614
N-cyclohexyl-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2603096
N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 29385398
4-[[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide
CID 17430539
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16502791
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424891
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16502774
6-[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]-3,4-dihydro-1H-quinolin-2-one
CID 14207317
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 40706030
N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16502699

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (CID 8023202) is 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1C1CCCCC1.
What is the InChIKey of 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The InChIKey is YZZKARIPWOCAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-10-25-20(14-6-4-3-5-7-14)23-24-21(25)28-13-18(26)15-8-9-17-16(11-15)12-19(27)22-17/h2,8-9,11,14H,1,3-7,10,12-13H2,(H,22,27).
What are the key properties of 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one has a molecular weight of 396.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 8023202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).