2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C22H19ClN4OS — CID 18227518

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCc1ccc(-n2cnnc2SC(C)C(=O)Nc2cccc3ccccc23)cc1Cl
InChIInChI=1S/C22H19ClN4OS/c1-14-10-11-17(12-19(14)23)27-13-24-26-22(27)29-15(2)21(28)25-20-9-5-7-16-6-3-4-8-18(16)20/h3-13,15H,1-2H3,(H,25,28)
InChIKeySWUAHCOBDFIWEI-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.50
Rot. Bonds5

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 18227518) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID18227518
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCc1ccc(-n2cnnc2SC(C)C(=O)Nc2cccc3ccccc23)cc1Cl
InChIInChI=1S/C22H19ClN4OS/c1-14-10-11-17(12-19(14)23)27-13-24-26-22(27)29-15(2)21(28)25-20-9-5-7-16-6-3-4-8-18(16)20/h3-13,15H,1-2H3,(H,25,28)
InChIKeySWUAHCOBDFIWEI-UHFFFAOYSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-naphthalen-1-yl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652783
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55424011
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1207101
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18091836
(2R)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40649999
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488119
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 41426703
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16535787

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 18227518) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is Cc1ccc(-n2cnnc2SC(C)C(=O)Nc2cccc3ccccc23)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is SWUAHCOBDFIWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c1-14-10-11-17(12-19(14)23)27-13-24-26-22(27)29-15(2)21(28)25-20-9-5-7-16-6-3-4-8-18(16)20/h3-13,15H,1-2H3,(H,25,28).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 422.94 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 18227518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).