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

C20H19Cl2FN4O4S — CID 21164622

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(COc3ccc(F)c(Cl)c3)n2C)c(OC)cc1Cl
InChIInChI=1S/C20H19Cl2FN4O4S/c1-27-18(9-31-11-4-5-14(23)12(21)6-11)25-26-20(27)32-10-19(28)24-15-8-16(29-2)13(22)7-17(15)30-3/h4-8H,9-10H2,1-3H3,(H,24,28)
InChIKeyIPPPTHMBXQTUBD-UHFFFAOYSA-N
MW501.37 g/mol
LogP4.59
Rot. Bonds9

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21164622) has the molecular formula C20H19Cl2FN4O4S and a molecular weight of 501.37 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21164622
Molecular FormulaC20H19Cl2FN4O4S
Molecular Weight501.37 g/mol
Exact Mass500.05
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(COc3ccc(F)c(Cl)c3)n2C)c(OC)cc1Cl
InChIInChI=1S/C20H19Cl2FN4O4S/c1-27-18(9-31-11-4-5-14(23)12(21)6-11)25-26-20(27)32-10-19(28)24-15-8-16(29-2)13(22)7-17(15)30-3/h4-8H,9-10H2,1-3H3,(H,24,28)
InChIKeyIPPPTHMBXQTUBD-UHFFFAOYSA-N
XLogP4.59
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21164622) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(NC(=O)CSc2nnc(COc3ccc(F)c(Cl)c3)n2C)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IPPPTHMBXQTUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O4S/c1-27-18(9-31-11-4-5-14(23)12(21)6-11)25-26-20(27)32-10-19(28)24-15-8-16(29-2)13(22)7-17(15)30-3/h4-8H,9-10H2,1-3H3,(H,24,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.37 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21164622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).