(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

C13H16FN5OS — CID 7743580

IUPAC(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCCc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)n1N
InChIInChI=1S/C13H16FN5OS/c1-3-11-17-18-13(19(11)15)21-8(2)12(20)16-10-6-4-9(14)5-7-10/h4-8H,3,15H2,1-2H3,(H,16,20)/t8-/m0/s1
InChIKeyWYFAPGCVPOYZRF-QMMMGPOBSA-N
MW309.37 g/mol
LogP1.81
Rot. Bonds5

About (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 7743580) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID7743580
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC Name(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCCc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)n1N
InChIInChI=1S/C13H16FN5OS/c1-3-11-17-18-13(19(11)15)21-8(2)12(20)16-10-6-4-9(14)5-7-10/h4-8H,3,15H2,1-2H3,(H,16,20)/t8-/m0/s1
InChIKeyWYFAPGCVPOYZRF-QMMMGPOBSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8996181
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8996184
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746327
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7638114
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 40881523
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8996299
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (CID 7743580) is (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is CCc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)n1N.
What is the InChIKey of (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is WYFAPGCVPOYZRF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16FN5OS/c1-3-11-17-18-13(19(11)15)21-8(2)12(20)16-10-6-4-9(14)5-7-10/h4-8H,3,15H2,1-2H3,(H,16,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 309.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 7743580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).