2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

C22H24FN5O5S — CID 43883767

IUPAC2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C22H24FN5O5S/c1-5-27-20(13(2)33-17-9-7-16(32-4)8-10-17)25-26-22(27)34-14(3)21(29)24-15-6-11-18(23)19(12-15)28(30)31/h6-14H,5H2,1-4H3,(H,24,29)
InChIKeySHMONVHCWGTFIA-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.61
Rot. Bonds10

About 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (PubChem CID 43883767) has the molecular formula C22H24FN5O5S and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
PubChem CID43883767
Molecular FormulaC22H24FN5O5S
Molecular Weight489.53 g/mol
Exact Mass489.15
IUPAC Name2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C22H24FN5O5S/c1-5-27-20(13(2)33-17-9-7-16(32-4)8-10-17)25-26-22(27)34-14(3)21(29)24-15-6-11-18(23)19(12-15)28(30)31/h6-14H,5H2,1-4H3,(H,24,29)
InChIKeySHMONVHCWGTFIA-UHFFFAOYSA-N
XLogP4.61
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868895
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 41071894
N-(3-acetylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870199
N-(4-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883847
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43870162
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870091
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
CID 43883711
3-[2-[[4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43866953
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide
CID 8646157
N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883865
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3908257
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 43883465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The IUPAC name of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (CID 43883767) is 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The canonical SMILES for 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is CCn1c(SC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1C(C)Oc1ccc(OC)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The InChIKey is SHMONVHCWGTFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5S/c1-5-27-20(13(2)33-17-9-7-16(32-4)8-10-17)25-26-22(27)34-14(3)21(29)24-15-6-11-18(23)19(12-15)28(30)31/h6-14H,5H2,1-4H3,(H,24,29).
What are the key properties of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide has a molecular weight of 489.53 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is sourced from PubChem (CID 43883767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).