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

C19H18Cl2N4O2S — CID 17305507

IUPAC2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)ccc1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-12-9-13(7-8-14(12)20)27-10-17-23-24-19(25(17)2)28-11-18(26)22-16-6-4-3-5-15(16)21/h3-9H,10-11H2,1-2H3,(H,22,26)
InChIKeyNWSOBRBHQVFLAE-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.74
Rot. Bonds7

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

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 17305507) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID17305507
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)ccc1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-12-9-13(7-8-14(12)20)27-10-17-23-24-19(25(17)2)28-11-18(26)22-16-6-4-3-5-15(16)21/h3-9H,10-11H2,1-2H3,(H,22,26)
InChIKeyNWSOBRBHQVFLAE-UHFFFAOYSA-N
XLogP4.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17305511
N-(4-bromo-2-chlorophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634204
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
N-(2-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165691
methyl 3-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163715
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963
2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19634300
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 21164606
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19634538
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 17305168
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19634507

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 17305507) is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is Cc1cc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)ccc1Cl.
What is the InChIKey of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is NWSOBRBHQVFLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-12-9-13(7-8-14(12)20)27-10-17-23-24-19(25(17)2)28-11-18(26)22-16-6-4-3-5-15(16)21/h3-9H,10-11H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 437.35 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 17305507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).