2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide

C21H21ClF2N4O2S — CID 43884596

IUPAC2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(F)cc2F)nnc1C(C)Oc1ccccc1Cl
InChIInChI=1S/C21H21ClF2N4O2S/c1-4-28-19(12(2)30-18-8-6-5-7-15(18)22)26-27-21(28)31-13(3)20(29)25-17-10-9-14(23)11-16(17)24/h5-13H,4H2,1-3H3,(H,25,29)
InChIKeyMWVBIVWJFPNJSZ-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.49
Rot. Bonds8

About 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide (PubChem CID 43884596) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
PubChem CID43884596
Molecular FormulaC21H21ClF2N4O2S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(F)cc2F)nnc1C(C)Oc1ccccc1Cl
InChIInChI=1S/C21H21ClF2N4O2S/c1-4-28-19(12(2)30-18-8-6-5-7-15(18)22)26-27-21(28)31-13(3)20(29)25-17-10-9-14(23)11-16(17)24/h5-13H,4H2,1-3H3,(H,25,29)
InChIKeyMWVBIVWJFPNJSZ-UHFFFAOYSA-N
XLogP5.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 43884633
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870091
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 43884641
N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867651
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43885049
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
(2R)-N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934644
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 17268569
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884320
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43884858
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884518
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 43884647

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide (CID 43884596) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide is CCn1c(SC(C)C(=O)Nc2ccc(F)cc2F)nnc1C(C)Oc1ccccc1Cl.
What is the InChIKey of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The InChIKey is MWVBIVWJFPNJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-4-28-19(12(2)30-18-8-6-5-7-15(18)22)26-27-21(28)31-13(3)20(29)25-17-10-9-14(23)11-16(17)24/h5-13H,4H2,1-3H3,(H,25,29).
What are the key properties of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide has a molecular weight of 466.94 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 43884596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).