N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide

C24H25ClN4O2S — CID 112774489

IUPACN-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1
InChIInChI=1S/C24H25ClN4O2S/c1-15(22(31)17-11-13-18(14-12-17)26-16(2)30)32-24-28-27-23(20-9-5-6-10-21(20)25)29(24)19-7-3-4-8-19/h5-6,9-15,19H,3-4,7-8H2,1-2H3,(H,26,30)
InChIKeyWUUWZGACEDUJRX-UHFFFAOYSA-N
MW469.01 g/mol
LogP6.04
Rot. Bonds7

About N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide

N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (PubChem CID 112774489) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
PubChem CID112774489
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC NameN-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1
InChIInChI=1S/C24H25ClN4O2S/c1-15(22(31)17-11-13-18(14-12-17)26-16(2)30)32-24-28-27-23(20-9-5-6-10-21(20)25)29(24)19-7-3-4-8-19/h5-6,9-15,19H,3-4,7-8H2,1-2H3,(H,26,30)
InChIKeyWUUWZGACEDUJRX-UHFFFAOYSA-N
XLogP6.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500782
N-[4-[2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774497
N-[4-[(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 8723572
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 42980688
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 42975706
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4884445
6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 42989236
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
2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 41210615
N-[4-[(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457484
N-(benzylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014561

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (CID 112774489) is N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1.
What is the InChIKey of N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The InChIKey is WUUWZGACEDUJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-15(22(31)17-11-13-18(14-12-17)26-16(2)30)32-24-28-27-23(20-9-5-6-10-21(20)25)29(24)19-7-3-4-8-19/h5-6,9-15,19H,3-4,7-8H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide has a molecular weight of 469.01 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is sourced from PubChem (CID 112774489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).