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

C19H16Cl3FN4O2S — CID 19639818

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C
InChIInChI=1S/C19H16Cl3FN4O2S/c1-10(29-16-6-3-11(20)7-14(16)22)18-25-26-19(27(18)2)30-9-17(28)24-12-4-5-15(23)13(21)8-12/h3-8,10H,9H2,1-2H3,(H,24,28)
InChIKeyNFABRMJPQMNPKV-UHFFFAOYSA-N
MW489.79 g/mol
LogP5.79
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19639818) has the molecular formula C19H16Cl3FN4O2S and a molecular weight of 489.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19639818
Molecular FormulaC19H16Cl3FN4O2S
Molecular Weight489.79 g/mol
Exact Mass488.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C
InChIInChI=1S/C19H16Cl3FN4O2S/c1-10(29-16-6-3-11(20)7-14(16)22)18-25-26-19(27(18)2)30-9-17(28)24-12-4-5-15(23)13(21)8-12/h3-8,10H,9H2,1-2H3,(H,24,28)
InChIKeyNFABRMJPQMNPKV-UHFFFAOYSA-N
XLogP5.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 19639462
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
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 19635118
N-(3-chloro-4-methylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126178060
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17306886
N-(2-chloro-3-pyridinyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639823
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19638225
N-cyclopentyl-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639827
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19638219
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17306901
N-(3-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868909
methyl 2-chloro-5-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43884483

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19639818) is N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NFABRMJPQMNPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3FN4O2S/c1-10(29-16-6-3-11(20)7-14(16)22)18-25-26-19(27(18)2)30-9-17(28)24-12-4-5-15(23)13(21)8-12/h3-8,10H,9H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.79 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19639818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).