6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid

C18H23FN4O3 — CID 119352122

IUPAC6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
SMILESCC(C)c1nc(C(=O)NCCCCCC(=O)O)nn1-c1ccccc1F
InChIInChI=1S/C18H23FN4O3/c1-12(2)17-21-16(18(26)20-11-7-3-4-10-15(24)25)22-23(17)14-9-6-5-8-13(14)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyHXQZGNBLPHNJLU-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.90
Rot. Bonds9

About 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid

6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid (PubChem CID 119352122) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
PubChem CID119352122
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
SMILESCC(C)c1nc(C(=O)NCCCCCC(=O)O)nn1-c1ccccc1F
InChIInChI=1S/C18H23FN4O3/c1-12(2)17-21-16(18(26)20-11-7-3-4-10-15(24)25)22-23(17)14-9-6-5-8-13(14)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyHXQZGNBLPHNJLU-UHFFFAOYSA-N
XLogP2.90
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548863
5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
CID 119234576
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868
N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119587509
7-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]heptanoic acid
CID 120524043
1-(2-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119557786
6-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]hexanoic acid
CID 119219679
1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119430439
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide
CID 111462985
1-(2-fluorophenyl)-N-(3-methylpiperidin-4-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120556336

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid (CID 119352122) is 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid is CC(C)c1nc(C(=O)NCCCCCC(=O)O)nn1-c1ccccc1F.
What is the InChIKey of 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
The InChIKey is HXQZGNBLPHNJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-12(2)17-21-16(18(26)20-11-7-3-4-10-15(24)25)22-23(17)14-9-6-5-8-13(14)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 119352122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).