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

C24H27N3O2S — CID 7191943

IUPAC(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)CCC4)n2C(C)C)cc1
InChIInChI=1S/C24H27N3O2S/c1-15(2)27-23(18-10-12-21(29-4)13-11-18)25-26-24(27)30-16(3)22(28)20-9-8-17-6-5-7-19(17)14-20/h8-16H,5-7H2,1-4H3/t16-/m0/s1
InChIKeyRVHCLFBTUQGNJH-INIZCTEOSA-N
MW421.57 g/mol
LogP5.39
Rot. Bonds7

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

(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7191943) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7191943
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)CCC4)n2C(C)C)cc1
InChIInChI=1S/C24H27N3O2S/c1-15(2)27-23(18-10-12-21(29-4)13-11-18)25-26-24(27)30-16(3)22(28)20-9-8-17-6-5-7-19(17)14-20/h8-16H,5-7H2,1-4H3/t16-/m0/s1
InChIKeyRVHCLFBTUQGNJH-INIZCTEOSA-N
XLogP5.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7278050
(2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7191964
1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814194
(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)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46606610
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
(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7857596
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42986725
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 46639134
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24527271

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7191943) is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)CCC4)n2C(C)C)cc1.
What is the InChIKey of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is RVHCLFBTUQGNJH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-15(2)27-23(18-10-12-21(29-4)13-11-18)25-26-24(27)30-16(3)22(28)20-9-8-17-6-5-7-19(17)14-20/h8-16H,5-7H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 421.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7191943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).