(2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide

C17H23N5O2 — CID 138009138

IUPAC(2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCC(=O)N[C@@H](C(=O)NCc1nnc(-c2ccccc2)n1C)C(C)C
InChIInChI=1S/C17H23N5O2/c1-11(2)15(19-12(3)23)17(24)18-10-14-20-21-16(22(14)4)13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,18,24)(H,19,23)/t15-/m1/s1
InChIKeyPZIPEHJRBFNVRU-OAHLLOKOSA-N
MW329.40 g/mol
LogP1.26
Rot. Bonds6

About (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide

(2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 138009138) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID138009138
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCC(=O)N[C@@H](C(=O)NCc1nnc(-c2ccccc2)n1C)C(C)C
InChIInChI=1S/C17H23N5O2/c1-11(2)15(19-12(3)23)17(24)18-10-14-20-21-16(22(14)4)13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,18,24)(H,19,23)/t15-/m1/s1
InChIKeyPZIPEHJRBFNVRU-OAHLLOKOSA-N
XLogP1.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 138009138) is (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide is CC(=O)N[C@@H](C(=O)NCc1nnc(-c2ccccc2)n1C)C(C)C.
What is the InChIKey of (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is PZIPEHJRBFNVRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11(2)15(19-12(3)23)17(24)18-10-14-20-21-16(22(14)4)13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,18,24)(H,19,23)/t15-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide?
(2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 329.40 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 138009138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).