2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide

C18H16Cl2FN5O2S — CID 46647117

IUPAC2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCC(Sc1nnc(COc2ccc(F)cc2)n1N)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl2FN5O2S/c1-10(17(27)23-14-4-2-3-13(19)16(14)20)29-18-25-24-15(26(18)22)9-28-12-7-5-11(21)6-8-12/h2-8,10H,9,22H2,1H3,(H,23,27)
InChIKeyUIHMJSYYXOZHJF-UHFFFAOYSA-N
MW456.33 g/mol
LogP4.14
Rot. Bonds7

About 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (PubChem CID 46647117) has the molecular formula C18H16Cl2FN5O2S and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
PubChem CID46647117
Molecular FormulaC18H16Cl2FN5O2S
Molecular Weight456.33 g/mol
Exact Mass455.04
IUPAC Name2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCC(Sc1nnc(COc2ccc(F)cc2)n1N)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl2FN5O2S/c1-10(17(27)23-14-4-2-3-13(19)16(14)20)29-18-25-24-15(26(18)22)9-28-12-7-5-11(21)6-8-12/h2-8,10H,9,22H2,1H3,(H,23,27)
InChIKeyUIHMJSYYXOZHJF-UHFFFAOYSA-N
XLogP4.14
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 40766107
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55323644
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 46822352
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24500214
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770622
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55421086
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 20999977
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9064495
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 43058510
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 24501530
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9064504

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (CID 46647117) is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide is CC(Sc1nnc(COc2ccc(F)cc2)n1N)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The InChIKey is UIHMJSYYXOZHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O2S/c1-10(17(27)23-14-4-2-3-13(19)16(14)20)29-18-25-24-15(26(18)22)9-28-12-7-5-11(21)6-8-12/h2-8,10H,9,22H2,1H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide has a molecular weight of 456.33 g/mol, XLogP of 4.14, 7 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-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 46647117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).