1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H22N4O2S — CID 1154729

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1
InChIInChI=1S/C21H22N4O2S/c1-15-7-9-17(10-8-15)27-13-19-22-23-21(24(19)2)28-14-20(26)25-12-11-16-5-3-4-6-18(16)25/h3-10H,11-14H2,1-2H3
InChIKeyBGCCUHJLIDRKKT-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.38
Rot. Bonds6

About 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1154729) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1154729
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1
InChIInChI=1S/C21H22N4O2S/c1-15-7-9-17(10-8-15)27-13-19-22-23-21(24(19)2)28-14-20(26)25-12-11-16-5-3-4-6-18(16)25/h3-10H,11-14H2,1-2H3
InChIKeyBGCCUHJLIDRKKT-UHFFFAOYSA-N
XLogP3.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 46270869
1-(2,3-dihydroindol-1-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1303385
1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4021999
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6500203
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 2464215
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53127835
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 648945
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3181995
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2448118

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1154729) is 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BGCCUHJLIDRKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-7-9-17(10-8-15)27-13-19-22-23-21(24(19)2)28-14-20(26)25-12-11-16-5-3-4-6-18(16)25/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1154729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).