2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid

C15H18ClFN4O2 — CID 120510303

IUPAC2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C15H18ClFN4O2/c1-2-3-4-14(15(22)23)18-8-10-9-21(20-19-10)11-5-6-13(17)12(16)7-11/h5-7,9,14,18H,2-4,8H2,1H3,(H,22,23)
InChIKeyISJHFSPKRWBBOU-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.79
Rot. Bonds8

About 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid

2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid (PubChem CID 120510303) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
PubChem CID120510303
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C15H18ClFN4O2/c1-2-3-4-14(15(22)23)18-8-10-9-21(20-19-10)11-5-6-13(17)12(16)7-11/h5-7,9,14,18H,2-4,8H2,1H3,(H,22,23)
InChIKeyISJHFSPKRWBBOU-UHFFFAOYSA-N
XLogP2.79
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120511786
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510027
(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510866
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol
CID 100706851
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
CID 75503411
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124525
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 75453950
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
CID 167900360

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid (CID 120510303) is 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid is CCCCC(NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid?
The InChIKey is ISJHFSPKRWBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2/c1-2-3-4-14(15(22)23)18-8-10-9-21(20-19-10)11-5-6-13(17)12(16)7-11/h5-7,9,14,18H,2-4,8H2,1H3,(H,22,23).
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid?
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid has a molecular weight of 340.79 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120510303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).