(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride

C13H18ClN5OS — CID 119311201

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-n2ccnn2)cc1.Cl
InChIInChI=1S/C13H17N5OS.ClH/c1-20-9-6-12(14)13(19)16-10-2-4-11(5-3-10)18-8-7-15-17-18;/h2-5,7-8,12H,6,9,14H2,1H3,(H,16,19);1H/t12-;/m0./s1
InChIKeyZYMXLUULFVXBCU-YDALLXLXSA-N
MW327.84 g/mol
LogP1.71
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride (PubChem CID 119311201) has the molecular formula C13H18ClN5OS and a molecular weight of 327.84 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
PubChem CID119311201
Molecular FormulaC13H18ClN5OS
Molecular Weight327.84 g/mol
Exact Mass327.09
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-n2ccnn2)cc1.Cl
InChIInChI=1S/C13H17N5OS.ClH/c1-20-9-6-12(14)13(19)16-10-2-4-11(5-3-10)18-8-7-15-17-18;/h2-5,7-8,12H,6,9,14H2,1H3,(H,16,19);1H/t12-;/m0./s1
InChIKeyZYMXLUULFVXBCU-YDALLXLXSA-N
XLogP1.71
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 119278200
(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 104907204
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
2-amino-N-(4-pyrazol-1-ylphenyl)pentanamide
CID 43704133
(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311042
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119276819
(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide
CID 61154272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride (CID 119311201) is (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(-n2ccnn2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride?
The InChIKey is ZYMXLUULFVXBCU-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17N5OS.ClH/c1-20-9-6-12(14)13(19)16-10-2-4-11(5-3-10)18-8-7-15-17-18;/h2-5,7-8,12H,6,9,14H2,1H3,(H,16,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride has a molecular weight of 327.84 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119311201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).