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

C12H15N5O — CID 79025065

IUPAC(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C12H15N5O/c1-2-11(13)12(18)16-9-3-5-10(6-4-9)17-14-7-8-15-17/h3-8,11H,2,13H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeySRTTVFCYBIBIIV-NSHDSACASA-N
MW245.29 g/mol
LogP0.94
Rot. Bonds4

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

(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide (PubChem CID 79025065) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide
PubChem CID79025065
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C12H15N5O/c1-2-11(13)12(18)16-9-3-5-10(6-4-9)17-14-7-8-15-17/h3-8,11H,2,13H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeySRTTVFCYBIBIIV-NSHDSACASA-N
XLogP0.94
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[4-(triazol-2-yl)phenyl]pentanamide
CID 103795568
(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide
CID 61154782
3-(ethylamino)-2-methyl-N-[4-(triazol-2-yl)phenyl]propanamide
CID 62853616
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
(2S)-2-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 79022947
(2S)-2-amino-N-[4-(2-oxoimidazolidin-1-yl)phenyl]butanamide;hydrochloride
CID 119276073
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
2-amino-N-(4-pyrazol-1-ylphenyl)pentanamide
CID 43704133
2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704509
(2S)-2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 79024721
N-pentan-3-yl-4-(triazol-2-yl)aniline
CID 43740373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide (CID 79025065) is (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide is CC[C@H](N)C(=O)Nc1ccc(-n2nccn2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide?
The InChIKey is SRTTVFCYBIBIIV-NSHDSACASA-N. The full InChI is InChI=1S/C12H15N5O/c1-2-11(13)12(18)16-9-3-5-10(6-4-9)17-14-7-8-15-17/h3-8,11H,2,13H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide?
(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide has a molecular weight of 245.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 79025065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).