2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid

C15H24N4O3 — CID 120698743

IUPAC2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid
SMILESCC(CC(=O)NCc1cn(CC(=O)O)nn1)C1CCCCC1
InChIInChI=1S/C15H24N4O3/c1-11(12-5-3-2-4-6-12)7-14(20)16-8-13-9-19(18-17-13)10-15(21)22/h9,11-12H,2-8,10H2,1H3,(H,16,20)(H,21,22)
InChIKeyACXVYYUXGHDGGK-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.59
Rot. Bonds7

About 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 120698743) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID120698743
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid
SMILESCC(CC(=O)NCc1cn(CC(=O)O)nn1)C1CCCCC1
InChIInChI=1S/C15H24N4O3/c1-11(12-5-3-2-4-6-12)7-14(20)16-8-13-9-19(18-17-13)10-15(21)22/h9,11-12H,2-8,10H2,1H3,(H,16,20)(H,21,22)
InChIKeyACXVYYUXGHDGGK-UHFFFAOYSA-N
XLogP1.59
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 113313868
2-[4-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113314016
2-[4-[[[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698437
2-[4-[[[2-(1-aminocyclobutyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458127
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698475
2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698047

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid (CID 120698743) is 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid is CC(CC(=O)NCc1cn(CC(=O)O)nn1)C1CCCCC1.
What is the InChIKey of 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is ACXVYYUXGHDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-11(12-5-3-2-4-6-12)7-14(20)16-8-13-9-19(18-17-13)10-15(21)22/h9,11-12H,2-8,10H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 308.38 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).