2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C19H18ClFN4O2S — CID 19633865

IUPAC2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc(COc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C19H18ClFN4O2S/c1-12-5-3-4-6-15(12)22-18(26)11-28-19-24-23-17(25(19)2)10-27-16-8-7-13(21)9-14(16)20/h3-9H,10-11H2,1-2H3,(H,22,26)
InChIKeyNUMZOSGOJLOZHN-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.23
Rot. Bonds7

About 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 19633865) has the molecular formula C19H18ClFN4O2S and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID19633865
Molecular FormulaC19H18ClFN4O2S
Molecular Weight420.90 g/mol
Exact Mass420.08
IUPAC Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc(COc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C19H18ClFN4O2S/c1-12-5-3-4-6-15(12)22-18(26)11-28-19-24-23-17(25(19)2)10-27-16-8-7-13(21)9-14(16)20/h3-9H,10-11H2,1-2H3,(H,22,26)
InChIKeyNUMZOSGOJLOZHN-UHFFFAOYSA-N
XLogP4.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 19633866
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17305424
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 17305456
N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166218
N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633014
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3946826
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19633977
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050
methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
N-(2,4-difluorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495288

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 19633865) is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(F)cc2Cl)n1C.
What is the InChIKey of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is NUMZOSGOJLOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S/c1-12-5-3-4-6-15(12)22-18(26)11-28-19-24-23-17(25(19)2)10-27-16-8-7-13(21)9-14(16)20/h3-9H,10-11H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 420.90 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19633865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).