6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

C24H23ClN4O3S — CID 42989236

IUPAC6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H23ClN4O3S/c1-14(22(31)15-10-11-20-19(12-15)26-21(30)13-32-20)33-24-28-27-23(17-8-4-5-9-18(17)25)29(24)16-6-2-3-7-16/h4-5,8-12,14,16H,2-3,6-7,13H2,1H3,(H,26,30)
InChIKeyAADJVLSJOXECII-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.41
Rot. Bonds6

About 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 42989236) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID42989236
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H23ClN4O3S/c1-14(22(31)15-10-11-20-19(12-15)26-21(30)13-32-20)33-24-28-27-23(17-8-4-5-9-18(17)25)29(24)16-6-2-3-7-16/h4-5,8-12,14,16H,2-3,6-7,13H2,1H3,(H,26,30)
InChIKeyAADJVLSJOXECII-UHFFFAOYSA-N
XLogP5.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 46822964
N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774489
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4884445
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 42975706
1-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55523567
(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40858495
6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 95271772
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 55463317
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 46593934

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 42989236) is 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is CC(Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AADJVLSJOXECII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-14(22(31)15-10-11-20-19(12-15)26-21(30)13-32-20)33-24-28-27-23(17-8-4-5-9-18(17)25)29(24)16-6-2-3-7-16/h4-5,8-12,14,16H,2-3,6-7,13H2,1H3,(H,26,30).
What are the key properties of 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 482.99 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42989236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).