4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid

C8H9F3N4O3 — CID 138032082

IUPAC4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
SMILESCn1cc(C(=O)NC(CC(=O)O)C(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O3/c1-15-3-4(13-14-15)7(18)12-5(2-6(16)17)8(9,10)11/h3,5H,2H2,1H3,(H,12,18)(H,16,17)
InChIKeyLNMJJCHHCIXLNS-UHFFFAOYSA-N
MW266.18 g/mol
LogP-0.05
Rot. Bonds4

About 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid

4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid (PubChem CID 138032082) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
PubChem CID138032082
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
SMILESCn1cc(C(=O)NC(CC(=O)O)C(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O3/c1-15-3-4(13-14-15)7(18)12-5(2-6(16)17)8(9,10)11/h3,5H,2H2,1H3,(H,12,18)(H,16,17)
InChIKeyLNMJJCHHCIXLNS-UHFFFAOYSA-N
XLogP-0.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 138057763
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide
CID 130835452
1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
CID 99873774
1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
CID 99873773
2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid
CID 110461928
2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
CID 130757123
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 167936797
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 166241795
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 167665750
4,4,4-trifluoro-3-[(2-methoxypyridine-3-carbonyl)amino]butanoic acid
CID 138057760

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid (CID 138032082) is 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid is Cn1cc(C(=O)NC(CC(=O)O)C(F)(F)F)nn1.
What is the InChIKey of 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid?
The InChIKey is LNMJJCHHCIXLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-15-3-4(13-14-15)7(18)12-5(2-6(16)17)8(9,10)11/h3,5H,2H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid?
4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid has a molecular weight of 266.18 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 138032082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).