2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid

C12H20N4O3 — CID 65285659

IUPAC2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)Cn1cncn1
InChIInChI=1S/C12H20N4O3/c1-9(12(18)19)4-3-5-10(2)15-11(17)6-16-8-13-7-14-16/h7-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyIOAGNELUVNDQQP-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.67
Rot. Bonds8

About 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid

2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid (PubChem CID 65285659) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
PubChem CID65285659
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)Cn1cncn1
InChIInChI=1S/C12H20N4O3/c1-9(12(18)19)4-3-5-10(2)15-11(17)6-16-8-13-7-14-16/h7-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyIOAGNELUVNDQQP-UHFFFAOYSA-N
XLogP0.67
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-hydroxypentyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 107300236
2-methyl-6-(3-pyrazol-1-ylpropanoylamino)heptanoic acid
CID 65285915
2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide
CID 136576473
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide
CID 103529009
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
N-[(2S)-1-naphthalen-2-ylpropan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95160043
N-propan-2-yl-2-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]amino]acetamide
CID 95207497
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
2-methyl-6-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid
CID 65286010
2-morpholin-4-yl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 75681051
6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
CID 65284856

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid (CID 65285659) is 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)Cn1cncn1.
What is the InChIKey of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
The InChIKey is IOAGNELUVNDQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9(12(18)19)4-3-5-10(2)15-11(17)6-16-8-13-7-14-16/h7-10H,3-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 65285659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).