2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide

C22H24ClN5O3S — CID 24566771

IUPAC2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
SMILESCOCCCn1c(SC(C)C(=O)NC(=O)Nc2ccccc2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H24ClN5O3S/c1-15(20(29)25-21(30)24-16-9-4-3-5-10-16)32-22-27-26-19(28(22)13-8-14-31-2)17-11-6-7-12-18(17)23/h3-7,9-12,15H,8,13-14H2,1-2H3,(H2,24,25,29,30)
InChIKeyFIJPODPULKOTLI-UHFFFAOYSA-N
MW473.99 g/mol
LogP4.46
Rot. Bonds9

About 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide (PubChem CID 24566771) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
PubChem CID24566771
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
SMILESCOCCCn1c(SC(C)C(=O)NC(=O)Nc2ccccc2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H24ClN5O3S/c1-15(20(29)25-21(30)24-16-9-4-3-5-10-16)32-22-27-26-19(28(22)13-8-14-31-2)17-11-6-7-12-18(17)23/h3-7,9-12,15H,8,13-14H2,1-2H3,(H2,24,25,29,30)
InChIKeyFIJPODPULKOTLI-UHFFFAOYSA-N
XLogP4.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 46677185
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 46677183
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014258
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46616950
N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 24576927
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500854
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 27304745
N-tert-butyl-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500867
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide (CID 24566771) is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide is COCCCn1c(SC(C)C(=O)NC(=O)Nc2ccccc2)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
The InChIKey is FIJPODPULKOTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-15(20(29)25-21(30)24-16-9-4-3-5-10-16)32-22-27-26-19(28(22)13-8-14-31-2)17-11-6-7-12-18(17)23/h3-7,9-12,15H,8,13-14H2,1-2H3,(H2,24,25,29,30).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide has a molecular weight of 473.99 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide is sourced from PubChem (CID 24566771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).