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

C21H21N3OS — CID 7817674

IUPAC(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)c3ccc4c(c3)CCC4)n[nH]2)cc1
InChIInChI=1S/C21H21N3OS/c1-13-6-8-16(9-7-13)20-22-21(24-23-20)26-14(2)19(25)18-11-10-15-4-3-5-17(15)12-18/h6-12,14H,3-5H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKeyCZVAJBPQIDTVFZ-CQSZACIVSA-N
MW363.49 g/mol
LogP4.63
Rot. Bonds5

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

(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7817674) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7817674
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)c3ccc4c(c3)CCC4)n[nH]2)cc1
InChIInChI=1S/C21H21N3OS/c1-13-6-8-16(9-7-13)20-22-21(24-23-20)26-14(2)19(25)18-11-10-15-4-3-5-17(15)12-18/h6-12,14H,3-5H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKeyCZVAJBPQIDTVFZ-CQSZACIVSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818189
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817935
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738925
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556476
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465
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
(2R)-1-(4-tert-butylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7906381
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 11907954
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7557169

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (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) is (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccc(-c2nc(S[C@H](C)C(=O)c3ccc4c(c3)CCC4)n[nH]2)cc1.
What is the InChIKey of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is CZVAJBPQIDTVFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13-6-8-16(9-7-13)20-22-21(24-23-20)26-14(2)19(25)18-11-10-15-4-3-5-17(15)12-18/h6-12,14H,3-5H2,1-2H3,(H,22,23,24)/t14-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 363.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7817674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).