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

C22H23N3OS — CID 4805143

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-n2c(C)nnc2SC(C)C(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H23N3OS/c1-14-7-11-20(12-8-14)25-16(3)23-24-22(25)27-15(2)21(26)19-10-9-17-5-4-6-18(17)13-19/h7-13,15H,4-6H2,1-3H3
InChIKeyYKLOOBLJDOSAOS-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.74
Rot. Bonds5

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 4805143) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID4805143
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-n2c(C)nnc2SC(C)C(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H23N3OS/c1-14-7-11-20(12-8-14)25-16(3)23-24-22(25)27-15(2)21(26)19-10-9-17-5-4-6-18(17)13-19/h7-13,15H,4-6H2,1-3H3
InChIKeyYKLOOBLJDOSAOS-UHFFFAOYSA-N
XLogP4.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814043
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41292112
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 46639134
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CID 7191943
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24527933
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one
CID 55752396
1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 42986064
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7875458
(2R)-N-cyclohexyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40652851
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817674
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25351403

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 4805143) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccc(-n2c(C)nnc2SC(C)C(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is YKLOOBLJDOSAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-14-7-11-20(12-8-14)25-16(3)23-24-22(25)27-15(2)21(26)19-10-9-17-5-4-6-18(17)13-19/h7-13,15H,4-6H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 377.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 4805143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).