(4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide

C12H21N5O2 — CID 50967257

IUPAC(4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)c1n[nH]c(CC(C)C)n1
InChIInChI=1S/C12H21N5O2/c1-7(2)6-11-15-12(17-16-11)9(14-8(3)18)4-5-10(13)19/h7,9H,4-6H2,1-3H3,(H2,13,19)(H,14,18)(H,15,16,17)/t9-/m0/s1
InChIKeyLSBZLVHUTNQJCA-VIFPVBQESA-N
MW267.33 g/mol
LogP0.45
Rot. Bonds7

About (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide

(4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 50967257) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name(4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID50967257
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)c1n[nH]c(CC(C)C)n1
InChIInChI=1S/C12H21N5O2/c1-7(2)6-11-15-12(17-16-11)9(14-8(3)18)4-5-10(13)19/h7,9H,4-6H2,1-3H3,(H2,13,19)(H,14,18)(H,15,16,17)/t9-/m0/s1
InChIKeyLSBZLVHUTNQJCA-VIFPVBQESA-N
XLogP0.45
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 50967257) is (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide is CC(=O)N[C@@H](CCC(N)=O)c1n[nH]c(CC(C)C)n1.
What is the InChIKey of (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is LSBZLVHUTNQJCA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5O2/c1-7(2)6-11-15-12(17-16-11)9(14-8(3)18)4-5-10(13)19/h7,9H,4-6H2,1-3H3,(H2,13,19)(H,14,18)(H,15,16,17)/t9-/m0/s1.
What are the key properties of (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide?
(4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 267.33 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 50967257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).