2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

C16H20N4O3 — CID 120698533

IUPAC2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1ccccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)13-7-5-4-6-12(13)15(23)17-8-11-9-20(19-18-11)10-14(21)22/h4-7,9H,8,10H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyAYZDTKUNPHGBAE-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.59
Rot. Bonds5

About 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698533) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698533
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1ccccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)13-7-5-4-6-12(13)15(23)17-8-11-9-20(19-18-11)10-14(21)22/h4-7,9H,8,10H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyAYZDTKUNPHGBAE-UHFFFAOYSA-N
XLogP1.59
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698292
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698880
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697970
2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698938
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 120698533) is 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is CC(C)(C)c1ccccc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is AYZDTKUNPHGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-16(2,3)13-7-5-4-6-12(13)15(23)17-8-11-9-20(19-18-11)10-14(21)22/h4-7,9H,8,10H2,1-3H3,(H,17,23)(H,21,22).
What are the key properties of 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).