(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride

C14H20ClN5OS — CID 119311507

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1.Cl
InChIInChI=1S/C14H19N5OS.ClH/c1-9-16-13(19-18-9)10-3-5-11(6-4-10)17-14(20)12(15)7-8-21-2;/h3-6,12H,7-8,15H2,1-2H3,(H,17,20)(H,16,18,19);1H/t12-;/m0./s1
InChIKeyFHYLCSLGGCWBGQ-YDALLXLXSA-N
MW341.87 g/mol
LogP2.22
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride (PubChem CID 119311507) has the molecular formula C14H20ClN5OS and a molecular weight of 341.87 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
PubChem CID119311507
Molecular FormulaC14H20ClN5OS
Molecular Weight341.87 g/mol
Exact Mass341.11
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1.Cl
InChIInChI=1S/C14H19N5OS.ClH/c1-9-16-13(19-18-9)10-3-5-11(6-4-10)17-14(20)12(15)7-8-21-2;/h3-6,12H,7-8,15H2,1-2H3,(H,17,20)(H,16,18,19);1H/t12-;/m0./s1
InChIKeyFHYLCSLGGCWBGQ-YDALLXLXSA-N
XLogP2.22
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.87
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311042
(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 104907204
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119276819
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
CID 119270939
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride (CID 119311507) is (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride?
The InChIKey is FHYLCSLGGCWBGQ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19N5OS.ClH/c1-9-16-13(19-18-9)10-3-5-11(6-4-10)17-14(20)12(15)7-8-21-2;/h3-6,12H,7-8,15H2,1-2H3,(H,17,20)(H,16,18,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride has a molecular weight of 341.87 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119311507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).