2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid

C18H20N6O4 — CID 120698292

IUPAC2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)NCc2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C18H20N6O4/c1-18(2,3)17-20-16(28-22-17)13-7-5-4-6-12(13)15(27)19-8-11-9-24(23-21-11)10-14(25)26/h4-7,9H,8,10H2,1-3H3,(H,19,27)(H,25,26)
InChIKeyUUCMBACDSGHFRV-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.64
Rot. Bonds6

About 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698292) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698292
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)NCc2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C18H20N6O4/c1-18(2,3)17-20-16(28-22-17)13-7-5-4-6-12(13)15(27)19-8-11-9-24(23-21-11)10-14(25)26/h4-7,9H,8,10H2,1-3H3,(H,19,27)(H,25,26)
InChIKeyUUCMBACDSGHFRV-UHFFFAOYSA-N
XLogP1.64
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
N-(3-aminobutyl)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzamide
CID 119499680
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517876
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
(2R)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]propanoic acid
CID 119244546
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
CID 52879974
4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541919
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697970
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698880
2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698938

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698292) is 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid is CC(C)(C)c1noc(-c2ccccc2C(=O)NCc2cn(CC(=O)O)nn2)n1.
What is the InChIKey of 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is UUCMBACDSGHFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-18(2,3)17-20-16(28-22-17)13-7-5-4-6-12(13)15(27)19-8-11-9-24(23-21-11)10-14(25)26/h4-7,9H,8,10H2,1-3H3,(H,19,27)(H,25,26).
What are the key properties of 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 384.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).