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

C20H18Cl3FN4O2S — CID 2213853

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl3FN4O2S/c1-28-18(3-2-8-30-17-7-4-12(21)9-15(17)23)26-27-20(28)31-11-19(29)25-13-5-6-16(24)14(22)10-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,29)
InChIKeyBXGLQKUFTGPNKW-UHFFFAOYSA-N
MW503.81 g/mol
LogP5.66
Rot. Bonds9

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

N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2213853) has the molecular formula C20H18Cl3FN4O2S and a molecular weight of 503.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2213853
Molecular FormulaC20H18Cl3FN4O2S
Molecular Weight503.81 g/mol
Exact Mass502.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl3FN4O2S/c1-28-18(3-2-8-30-17-7-4-12(21)9-15(17)23)26-27-20(28)31-11-19(29)25-13-5-6-16(24)14(22)10-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,29)
InChIKeyBXGLQKUFTGPNKW-UHFFFAOYSA-N
XLogP5.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.81
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2213853) is N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BXGLQKUFTGPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3FN4O2S/c1-28-18(3-2-8-30-17-7-4-12(21)9-15(17)23)26-27-20(28)31-11-19(29)25-13-5-6-16(24)14(22)10-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 503.81 g/mol, XLogP of 5.66, 9 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-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2213853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).