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

C14H16ClFN4O2 — CID 120509587

IUPAC2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid
SMILESCCCC(NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C14H16ClFN4O2/c1-2-3-13(14(21)22)17-7-9-8-20(19-18-9)10-4-5-12(16)11(15)6-10/h4-6,8,13,17H,2-3,7H2,1H3,(H,21,22)
InChIKeyIPQZHJHZRQCOOI-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.40
Rot. Bonds7

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

2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid (PubChem CID 120509587) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid
PubChem CID120509587
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid
SMILESCCCC(NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C14H16ClFN4O2/c1-2-3-13(14(21)22)17-7-9-8-20(19-18-9)10-4-5-12(16)11(15)6-10/h4-6,8,13,17H,2-3,7H2,1H3,(H,21,22)
InChIKeyIPQZHJHZRQCOOI-UHFFFAOYSA-N
XLogP2.40
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid (CID 120509587) is 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid is CCCC(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]pentanoic acid?
The InChIKey is IPQZHJHZRQCOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-2-3-13(14(21)22)17-7-9-8-20(19-18-9)10-4-5-12(16)11(15)6-10/h4-6,8,13,17H,2-3,7H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid?
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]pentanoic acid has a molecular weight of 326.76 g/mol, XLogP of 2.40, 7 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]pentanoic acid is sourced from PubChem (CID 120509587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).