methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate

C16H20FN5O4S — CID 55442783

IUPACmethyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C16H20FN5O4S/c1-25-15(24)3-2-8-19-14(23)10-27-16-21-20-13(22(16)18)9-26-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10,18H2,1H3,(H,19,23)
InChIKeyWZITVBWAGYMEHM-UHFFFAOYSA-N
MW397.43 g/mol
LogP0.87
Rot. Bonds10

About methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate

methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (PubChem CID 55442783) has the molecular formula C16H20FN5O4S and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
PubChem CID55442783
Molecular FormulaC16H20FN5O4S
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Namemethyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C16H20FN5O4S/c1-25-15(24)3-2-8-19-14(23)10-27-16-21-20-13(22(16)18)9-26-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10,18H2,1H3,(H,19,23)
InChIKeyWZITVBWAGYMEHM-UHFFFAOYSA-N
XLogP0.87
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate with MolForge

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Related Compounds

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 46640513
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 27093680
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46544844
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55399161
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 27093572
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 55442727
2-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580894
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17305368
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 55422700

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (CID 55442783) is methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSc1nnc(COc2ccc(F)cc2)n1N.
What is the InChIKey of methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The InChIKey is WZITVBWAGYMEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O4S/c1-25-15(24)3-2-8-19-14(23)10-27-16-21-20-13(22(16)18)9-26-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10,18H2,1H3,(H,19,23).
What are the key properties of methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate has a molecular weight of 397.43 g/mol, XLogP of 0.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 55442783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).