1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

C19H18N4OS — CID 18165365

IUPAC1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C19H18N4OS/c1-13-6-8-15(9-7-13)18-20-21-19(25)23(18)12-17(24)22-11-10-14-4-2-3-5-16(14)22/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyWHOVKNQLPBHDIZ-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.51
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (PubChem CID 18165365) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
PubChem CID18165365
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C19H18N4OS/c1-13-6-8-15(9-7-13)18-20-21-19(25)23(18)12-17(24)22-11-10-14-4-2-3-5-16(14)22/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyWHOVKNQLPBHDIZ-UHFFFAOYSA-N
XLogP3.51
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 39300765
2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18278665
1-(2,3-dihydroindol-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 2095629
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 55568363
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736542
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3289831
2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride
CID 120669812
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-6-phenylpyrimidin-4-one
CID 7747963

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (CID 18165365) is 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The InChIKey is WHOVKNQLPBHDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13-6-8-15(9-7-13)18-20-21-19(25)23(18)12-17(24)22-11-10-14-4-2-3-5-16(14)22/h2-9H,10-12H2,1H3,(H,21,25).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone has a molecular weight of 350.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is sourced from PubChem (CID 18165365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).