(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

C15H21N5OS — CID 119838437

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C15H21N5OS/c1-22-7-6-14(16)15(21)18-8-12-2-4-13(5-3-12)9-20-11-17-10-19-20/h2-5,10-11,14H,6-9,16H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyPFCPIUJTYARRGY-AWEZNQCLSA-N
MW319.43 g/mol
LogP1.02
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 119838437) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID119838437
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C15H21N5OS/c1-22-7-6-14(16)15(21)18-8-12-2-4-13(5-3-12)9-20-11-17-10-19-20/h2-5,10-11,14H,6-9,16H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyPFCPIUJTYARRGY-AWEZNQCLSA-N
XLogP1.02
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide
CID 119838497
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119843461
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119310153
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride
CID 119274105
2-propan-2-ylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55556512
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (CID 119838437) is (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is CSCC[C@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is PFCPIUJTYARRGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-22-7-6-14(16)15(21)18-8-12-2-4-13(5-3-12)9-20-11-17-10-19-20/h2-5,10-11,14H,6-9,16H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 319.43 g/mol, XLogP of 1.02, 8 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-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119838437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).