(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide

C13H17N5O — CID 61154782

IUPAC(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C13H17N5O/c1-9(2)12(14)13(19)17-10-3-5-11(6-4-10)18-15-7-8-16-18/h3-9,12H,14H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyHOPGCKTYNNUILT-LBPRGKRZSA-N
MW259.31 g/mol
LogP1.19
Rot. Bonds4

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

(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide (PubChem CID 61154782) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide
PubChem CID61154782
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C13H17N5O/c1-9(2)12(14)13(19)17-10-3-5-11(6-4-10)18-15-7-8-16-18/h3-9,12H,14H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyHOPGCKTYNNUILT-LBPRGKRZSA-N
XLogP1.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide
CID 79025065
3-(ethylamino)-2-methyl-N-[4-(triazol-2-yl)phenyl]propanamide
CID 62853616
(2R)-2-amino-N-[4-(triazol-2-yl)phenyl]pentanamide
CID 103795568
2-amino-3-methyl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide
CID 119303298
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
(2S)-2-amino-3-methyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61259268
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
CID 22690703
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
(2R)-2-amino-N-[4-(2,2-dimethylpropanoylamino)phenyl]-3-methylbutanamide
CID 79011946
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-methylbenzamide
CID 79011407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide (CID 61154782) is (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide is CC(C)[C@H](N)C(=O)Nc1ccc(-n2nccn2)cc1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide?
The InChIKey is HOPGCKTYNNUILT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9(2)12(14)13(19)17-10-3-5-11(6-4-10)18-15-7-8-16-18/h3-9,12H,14H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide?
(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide has a molecular weight of 259.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 61154782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).