N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide

C12H13FN4O2S — CID 97001209

IUPACN-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide
SMILESC[S@@](=O)c1nncn1CCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H13FN4O2S/c1-20(19)12-16-14-8-17(12)6-5-11(18)15-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,15,18)/t20-/m1/s1
InChIKeyNZVYPQLIRNYWST-HXUWFJFHSA-N
MW296.33 g/mol
LogP1.18
Rot. Bonds5

About N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide

N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide (PubChem CID 97001209) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide
PubChem CID97001209
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC NameN-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide
SMILESC[S@@](=O)c1nncn1CCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H13FN4O2S/c1-20(19)12-16-14-8-17(12)6-5-11(18)15-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,15,18)/t20-/m1/s1
InChIKeyNZVYPQLIRNYWST-HXUWFJFHSA-N
XLogP1.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(3-fluorophenyl)-3-(4-methylanilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide (CID 97001209) is N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide is C[S@@](=O)c1nncn1CCC(=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide?
The InChIKey is NZVYPQLIRNYWST-HXUWFJFHSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-20(19)12-16-14-8-17(12)6-5-11(18)15-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,15,18)/t20-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide?
N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide has a molecular weight of 296.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 97001209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).