2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

C25H29ClN4OS — CID 42980688

IUPAC2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(C)c1
InChIInChI=1S/C25H29ClN4OS/c1-15-13-16(2)22(17(3)14-15)27-24(31)18(4)32-25-29-28-23(20-11-7-8-12-21(20)26)30(25)19-9-5-6-10-19/h7-8,11-14,18-19H,5-6,9-10H2,1-4H3,(H,27,31)
InChIKeyIGERPWLUAIWUHU-UHFFFAOYSA-N
MW469.05 g/mol
LogP6.76
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 42980688) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID42980688
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(C)c1
InChIInChI=1S/C25H29ClN4OS/c1-15-13-16(2)22(17(3)14-15)27-24(31)18(4)32-25-29-28-23(20-11-7-8-12-21(20)26)30(25)19-9-5-6-10-19/h7-8,11-14,18-19H,5-6,9-10H2,1-4H3,(H,27,31)
InChIKeyIGERPWLUAIWUHU-UHFFFAOYSA-N
XLogP6.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 41210615
(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40858495
N-(benzylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014561
N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774489
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 42976081
1-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55523567
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 55450046
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
(2R)-N-cyclopentyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7636800

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 42980688) is 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(C)c1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is IGERPWLUAIWUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-15-13-16(2)22(17(3)14-15)27-24(31)18(4)32-25-29-28-23(20-11-7-8-12-21(20)26)30(25)19-9-5-6-10-19/h7-8,11-14,18-19H,5-6,9-10H2,1-4H3,(H,27,31).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 469.05 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 42980688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).