(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide

C13H16FN5OS — CID 27245658

IUPAC(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(F)cc1)n1c(N)nnc1SC
InChIInChI=1S/C13H16FN5OS/c1-3-10(19-12(15)17-18-13(19)21-2)11(20)16-9-6-4-8(14)5-7-9/h4-7,10H,3H2,1-2H3,(H2,15,17)(H,16,20)/t10-/m1/s1
InChIKeyDGYOSVOIPGOEBC-SNVBAGLBSA-N
MW309.37 g/mol
LogP2.31
Rot. Bonds5

About (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide

(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide (PubChem CID 27245658) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
PubChem CID27245658
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC Name(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(F)cc1)n1c(N)nnc1SC
InChIInChI=1S/C13H16FN5OS/c1-3-10(19-12(15)17-18-13(19)21-2)11(20)16-9-6-4-8(14)5-7-9/h4-7,10H,3H2,1-2H3,(H2,15,17)(H,16,20)/t10-/m1/s1
InChIKeyDGYOSVOIPGOEBC-SNVBAGLBSA-N
XLogP2.31
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
CID 27244905
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46305428
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305379
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46305565
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
CID 4069962
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 46305388
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide?
The IUPAC name of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide (CID 27245658) is (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide?
The canonical SMILES for (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide is CC[C@H](C(=O)Nc1ccc(F)cc1)n1c(N)nnc1SC.
What is the InChIKey of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide?
The InChIKey is DGYOSVOIPGOEBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16FN5OS/c1-3-10(19-12(15)17-18-13(19)21-2)11(20)16-9-6-4-8(14)5-7-9/h4-7,10H,3H2,1-2H3,(H2,15,17)(H,16,20)/t10-/m1/s1.
What are the key properties of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide?
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide has a molecular weight of 309.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 27245658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).