N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17Cl2FN4O2S — CID 43884534

IUPACN-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C19H17Cl2FN4O2S/c1-11(28-16-6-4-3-5-13(16)20)18-24-25-19(26(18)2)29-10-17(27)23-15-8-7-12(22)9-14(15)21/h3-9,11H,10H2,1-2H3,(H,23,27)
InChIKeyQPHMNFKSVRPODF-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.13
Rot. Bonds7

About N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43884534) has the molecular formula C19H17Cl2FN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43884534
Molecular FormulaC19H17Cl2FN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C19H17Cl2FN4O2S/c1-11(28-16-6-4-3-5-13(16)20)18-24-25-19(26(18)2)29-10-17(27)23-15-8-7-12(22)9-14(15)21/h3-9,11H,10H2,1-2H3,(H,23,27)
InChIKeyQPHMNFKSVRPODF-UHFFFAOYSA-N
XLogP5.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19640700
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19640695
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19640702
N-(3-chloro-4-methylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126178060
N-(2-chlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306214
3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884487
methyl 2-chloro-5-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43884483
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635481
N-(3-chloro-2-methylphenyl)-2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635811
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19640726
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 17307122
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868885

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43884534) is N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2Cl)n1C.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QPHMNFKSVRPODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2S/c1-11(28-16-6-4-3-5-13(16)20)18-24-25-19(26(18)2)29-10-17(27)23-15-8-7-12(22)9-14(15)21/h3-9,11H,10H2,1-2H3,(H,23,27).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.34 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43884534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).