(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide

C13H17N5OS — CID 61178728

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H17N5OS/c1-20-6-5-12(14)13(19)17-10-3-2-4-11(7-10)18-8-15-16-9-18/h2-4,7-9,12H,5-6,14H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyVTVJADRNWXUABX-LBPRGKRZSA-N
MW291.38 g/mol
LogP1.29
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide (PubChem CID 61178728) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
PubChem CID61178728
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H17N5OS/c1-20-6-5-12(14)13(19)17-10-3-2-4-11(7-10)18-8-15-16-9-18/h2-4,7-9,12H,5-6,14H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyVTVJADRNWXUABX-LBPRGKRZSA-N
XLogP1.29
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 107903702
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119269046
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
CID 119343972
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide (CID 61178728) is (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1cccc(-n2cnnc2)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide?
The InChIKey is VTVJADRNWXUABX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-20-6-5-12(14)13(19)17-10-3-2-4-11(7-10)18-8-15-16-9-18/h2-4,7-9,12H,5-6,14H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide has a molecular weight of 291.38 g/mol, XLogP of 1.29, 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-[3-(1,2,4-triazol-4-yl)phenyl]butanamide is sourced from PubChem (CID 61178728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).