(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H23N5O2S — CID 7876257

IUPAC(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C(C)(C)C)n2N)cc1
InChIInChI=1S/C17H23N5O2S/c1-10(23)12-6-8-13(9-7-12)19-14(24)11(2)25-16-21-20-15(22(16)18)17(3,4)5/h6-9,11H,18H2,1-5H3,(H,19,24)/t11-/m0/s1
InChIKeyAXKPILJDVCXQJG-NSHDSACASA-N
MW361.47 g/mol
LogP2.61
Rot. Bonds5

About (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7876257) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7876257
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C(C)(C)C)n2N)cc1
InChIInChI=1S/C17H23N5O2S/c1-10(23)12-6-8-13(9-7-12)19-14(24)11(2)25-16-21-20-15(22(16)18)17(3,4)5/h6-9,11H,18H2,1-5H3,(H,19,24)/t11-/m0/s1
InChIKeyAXKPILJDVCXQJG-NSHDSACASA-N
XLogP2.61
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide
CID 78559171
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
N-(4-acetylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 51270221
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 4793006
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7845230
(2S)-N-(4-acetylphenyl)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189625
(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876639
N-(4-acetylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42963660

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7876257) is (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C(C)(C)C)n2N)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is AXKPILJDVCXQJG-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-10(23)12-6-8-13(9-7-12)19-14(24)11(2)25-16-21-20-15(22(16)18)17(3,4)5/h6-9,11H,18H2,1-5H3,(H,19,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 361.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7876257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).