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

C21H22ClFN4O4S — CID 19633655

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C21H22ClFN4O4S/c1-4-27-19(11-31-14-7-5-13(23)6-8-14)25-26-21(27)32-12-20(28)24-16-10-17(29-2)15(22)9-18(16)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyYMAAXGXYAXZJFD-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.42
Rot. Bonds10

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19633655) has the molecular formula C21H22ClFN4O4S and a molecular weight of 480.95 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19633655
Molecular FormulaC21H22ClFN4O4S
Molecular Weight480.95 g/mol
Exact Mass480.10
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C21H22ClFN4O4S/c1-4-27-19(11-31-14-7-5-13(23)6-8-14)25-26-21(27)32-12-20(28)24-16-10-17(29-2)15(22)9-18(16)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyYMAAXGXYAXZJFD-UHFFFAOYSA-N
XLogP4.42
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.42
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-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19633655) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YMAAXGXYAXZJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S/c1-4-27-19(11-31-14-7-5-13(23)6-8-14)25-26-21(27)32-12-20(28)24-16-10-17(29-2)15(22)9-18(16)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.95 g/mol, XLogP of 4.42, 10 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-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19633655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).