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

C13H17N5O — CID 79011417

IUPAC(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
SMILESCC(C)[C@@H](N)C(=O)Nc1ccccc1-n1cncn1
InChIInChI=1S/C13H17N5O/c1-9(2)12(14)13(19)17-10-5-3-4-6-11(10)18-8-15-7-16-18/h3-9,12H,14H2,1-2H3,(H,17,19)/t12-/m1/s1
InChIKeyDFNDACWVBWKNRA-GFCCVEGCSA-N
MW259.31 g/mol
LogP1.19
Rot. Bonds4

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

(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide (PubChem CID 79011417) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
PubChem CID79011417
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
SMILESCC(C)[C@@H](N)C(=O)Nc1ccccc1-n1cncn1
InChIInChI=1S/C13H17N5O/c1-9(2)12(14)13(19)17-10-5-3-4-6-11(10)18-8-15-7-16-18/h3-9,12H,14H2,1-2H3,(H,17,19)/t12-/m1/s1
InChIKeyDFNDACWVBWKNRA-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide?
The IUPAC name of (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide (CID 79011417) is (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide?
The canonical SMILES for (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide is CC(C)[C@@H](N)C(=O)Nc1ccccc1-n1cncn1.
What is the InChIKey of (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide?
The InChIKey is DFNDACWVBWKNRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9(2)12(14)13(19)17-10-5-3-4-6-11(10)18-8-15-7-16-18/h3-9,12H,14H2,1-2H3,(H,17,19)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide?
(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-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 (2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide is sourced from PubChem (CID 79011417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).