2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide

C20H22FN5O2S — CID 8580736

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CSc2nnc(-c3ccc(F)cc3)n2N)c(C)c1
InChIInChI=1S/C20H22FN5O2S/c1-13-3-8-17(14(2)11-13)28-10-9-23-18(27)12-29-20-25-24-19(26(20)22)15-4-6-16(21)7-5-15/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27)
InChIKeyNRZBUHZXDSAGJN-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.70
Rot. Bonds8

About 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide (PubChem CID 8580736) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
PubChem CID8580736
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CSc2nnc(-c3ccc(F)cc3)n2N)c(C)c1
InChIInChI=1S/C20H22FN5O2S/c1-13-3-8-17(14(2)11-13)28-10-9-23-18(27)12-29-20-25-24-19(26(20)22)15-4-6-16(21)7-5-15/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27)
InChIKeyNRZBUHZXDSAGJN-UHFFFAOYSA-N
XLogP2.70
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 9062585
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 29338126
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9199610
N-[2-(2,4-dimethylphenoxy)ethyl]-2-phenylsulfanylacetamide
CID 26446526
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2524634
methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8580705
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7561837
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4899806
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2689525
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide (CID 8580736) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide is Cc1ccc(OCCNC(=O)CSc2nnc(-c3ccc(F)cc3)n2N)c(C)c1.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
The InChIKey is NRZBUHZXDSAGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-13-3-8-17(14(2)11-13)28-10-9-23-18(27)12-29-20-25-24-19(26(20)22)15-4-6-16(21)7-5-15/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide is sourced from PubChem (CID 8580736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).