2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

C14H16FN5OS — CID 78703079

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(-c2ccccc2F)n1N
InChIInChI=1S/C14H16FN5OS/c1-3-8-17-13(21)9(2)22-14-19-18-12(20(14)16)10-6-4-5-7-11(10)15/h3-7,9H,1,8,16H2,2H3,(H,17,21)
InChIKeyCFTWBSZRUZOPAB-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.58
Rot. Bonds6

About 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 78703079) has the molecular formula C14H16FN5OS and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
PubChem CID78703079
Molecular FormulaC14H16FN5OS
Molecular Weight321.38 g/mol
Exact Mass321.11
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(-c2ccccc2F)n1N
InChIInChI=1S/C14H16FN5OS/c1-3-8-17-13(21)9(2)22-14-19-18-12(20(14)16)10-6-4-5-7-11(10)15/h3-7,9H,1,8,16H2,2H3,(H,17,21)
InChIKeyCFTWBSZRUZOPAB-UHFFFAOYSA-N
XLogP1.58
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7989752
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 47119531
N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 8950847
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 41208515
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 78589501
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845218
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 42896557
(2S)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989745
(2R)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989746
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide
CID 7989670
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 78703079) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nnc(-c2ccccc2F)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is CFTWBSZRUZOPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5OS/c1-3-8-17-13(21)9(2)22-14-19-18-12(20(14)16)10-6-4-5-7-11(10)15/h3-7,9H,1,8,16H2,2H3,(H,17,21).
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 321.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 78703079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).