2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C24H28ClN5OS — CID 45354333

IUPAC2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C24H28ClN5OS/c1-15(29(3)4)22-27-28-24(30(22)21-12-9-19(25)10-13-21)32-16(2)23(31)26-20-11-8-17-6-5-7-18(17)14-20/h8-16H,5-7H2,1-4H3,(H,26,31)
InChIKeyCNVLECUWISMTSP-UHFFFAOYSA-N
MW470.04 g/mol
LogP5.15
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 45354333) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
PubChem CID45354333
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C24H28ClN5OS/c1-15(29(3)4)22-27-28-24(30(22)21-12-9-19(25)10-13-21)32-16(2)23(31)26-20-11-8-17-6-5-7-18(17)14-20/h8-16H,5-7H2,1-4H3,(H,26,31)
InChIKeyCNVLECUWISMTSP-UHFFFAOYSA-N
XLogP5.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422524
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 24593790
(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-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 55422480
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2493715
1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55422453
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 16586387
(2S)-1-(3-chlorophenyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25357082
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 55448483
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 41295020

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 45354333) is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The InChIKey is CNVLECUWISMTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-15(29(3)4)22-27-28-24(30(22)21-12-9-19(25)10-13-21)32-16(2)23(31)26-20-11-8-17-6-5-7-18(17)14-20/h8-16H,5-7H2,1-4H3,(H,26,31).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 470.04 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 45354333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).