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

C21H22FN5O5S — CID 43868895

IUPACN-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1OC(C)c1nnc(SC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C21H22FN5O5S/c1-12(32-18-8-6-5-7-17(18)31-4)19-24-25-21(26(19)3)33-13(2)20(28)23-14-9-10-15(22)16(11-14)27(29)30/h5-13H,1-4H3,(H,23,28)
InChIKeyJEZOHLFDWSPIHW-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.13
Rot. Bonds9

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

N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43868895) has the molecular formula C21H22FN5O5S and a molecular weight of 475.50 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43868895
Molecular FormulaC21H22FN5O5S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1OC(C)c1nnc(SC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C21H22FN5O5S/c1-12(32-18-8-6-5-7-17(18)31-4)19-24-25-21(26(19)3)33-13(2)20(28)23-14-9-10-15(22)16(11-14)27(29)30/h5-13H,1-4H3,(H,23,28)
InChIKeyJEZOHLFDWSPIHW-UHFFFAOYSA-N
XLogP4.13
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.13
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

2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 43883767
N-(3-acetylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868926
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 43867879
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884518
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 41071894
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43869799
N-(4-cyanophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868999
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43869373
N-(3-acetamidophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43869217
(2R)-2-(2-chlorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7950434
2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126163905
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 43869937

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43868895) is N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1OC(C)c1nnc(SC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1C.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JEZOHLFDWSPIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5S/c1-12(32-18-8-6-5-7-17(18)31-4)19-24-25-21(26(19)3)33-13(2)20(28)23-14-9-10-15(22)16(11-14)27(29)30/h5-13H,1-4H3,(H,23,28).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 475.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43868895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).