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

C15H18ClFN4O2 — CID 120510041

IUPAC2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cn(-c2ccc(F)cc2Cl)nn1)C(=O)O
InChIInChI=1S/C15H18ClFN4O2/c1-9(2)5-13(15(22)23)18-7-11-8-21(20-19-11)14-4-3-10(17)6-12(14)16/h3-4,6,8-9,13,18H,5,7H2,1-2H3,(H,22,23)
InChIKeyIINNPVKUISWZGJ-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.65
Rot. Bonds7

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

2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid (PubChem CID 120510041) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
PubChem CID120510041
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Name2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cn(-c2ccc(F)cc2Cl)nn1)C(=O)O
InChIInChI=1S/C15H18ClFN4O2/c1-9(2)5-13(15(22)23)18-7-11-8-21(20-19-11)14-4-3-10(17)6-12(14)16/h3-4,6,8-9,13,18H,5,7H2,1-2H3,(H,22,23)
InChIKeyIINNPVKUISWZGJ-UHFFFAOYSA-N
XLogP2.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid (CID 120510041) is 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1cn(-c2ccc(F)cc2Cl)nn1)C(=O)O.
What is the InChIKey of 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is IINNPVKUISWZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2/c1-9(2)5-13(15(22)23)18-7-11-8-21(20-19-11)14-4-3-10(17)6-12(14)16/h3-4,6,8-9,13,18H,5,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 340.79 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).