2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid

C18H19N5O3 — CID 120698938

IUPAC2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)c1cc(C(=O)NCc2cn(CC(=O)O)nn2)c2ccccc2n1
InChIInChI=1S/C18H19N5O3/c1-11(2)16-7-14(13-5-3-4-6-15(13)20-16)18(26)19-8-12-9-23(22-21-12)10-17(24)25/h3-7,9,11H,8,10H2,1-2H3,(H,19,26)(H,24,25)
InChIKeyFOWROIJMEJMJOX-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.96
Rot. Bonds6

About 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698938) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698938
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)c1cc(C(=O)NCc2cn(CC(=O)O)nn2)c2ccccc2n1
InChIInChI=1S/C18H19N5O3/c1-11(2)16-7-14(13-5-3-4-6-15(13)20-16)18(26)19-8-12-9-23(22-21-12)10-17(24)25/h3-7,9,11H,8,10H2,1-2H3,(H,19,26)(H,24,25)
InChIKeyFOWROIJMEJMJOX-UHFFFAOYSA-N
XLogP1.96
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698090
N-[2-(methylamino)propyl]-2-propan-2-ylquinoline-4-carboxamide
CID 120829996
2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697865
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
4-[(2-propan-2-ylquinoline-4-carbonyl)amino]pentanoic acid
CID 120534876
N-phenylmethoxy-2-propan-2-ylquinoline-4-carboxamide
CID 32579560
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 114558604
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698292
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-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 120698938) is 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid is CC(C)c1cc(C(=O)NCc2cn(CC(=O)O)nn2)c2ccccc2n1.
What is the InChIKey of 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is FOWROIJMEJMJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11(2)16-7-14(13-5-3-4-6-15(13)20-16)18(26)19-8-12-9-23(22-21-12)10-17(24)25/h3-7,9,11H,8,10H2,1-2H3,(H,19,26)(H,24,25).
What are the key properties of 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 353.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).