2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide

C18H22ClN5O3S — CID 4263029

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C18H22ClN5O3S/c1-3-20-17(26)21-16(25)11(2)28-18-23-22-15(24(18)12-8-9-12)10-27-14-7-5-4-6-13(14)19/h4-7,11-12H,3,8-10H2,1-2H3,(H2,20,21,25,26)
InChIKeyJETQHXLFSYKROF-UHFFFAOYSA-N
MW423.93 g/mol
LogP3.17
Rot. Bonds8

About 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 4263029) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID4263029
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C18H22ClN5O3S/c1-3-20-17(26)21-16(25)11(2)28-18-23-22-15(24(18)12-8-9-12)10-27-14-7-5-4-6-13(14)19/h4-7,11-12H,3,8-10H2,1-2H3,(H2,20,21,25,26)
InChIKeyJETQHXLFSYKROF-UHFFFAOYSA-N
XLogP3.17
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide with MolForge

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7360273
(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942597
(2R)-N-(2-acetylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41253186
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55420325
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16511545
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 27385871
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41096484
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41132445
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41132443
(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40919607
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8942639

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 4263029) is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)Sc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is JETQHXLFSYKROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-3-20-17(26)21-16(25)11(2)28-18-23-22-15(24(18)12-8-9-12)10-27-14-7-5-4-6-13(14)19/h4-7,11-12H,3,8-10H2,1-2H3,(H2,20,21,25,26).
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 423.93 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 4263029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).