2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid

C14H16Cl2N4O2 — CID 120509559

IUPAC2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
SMILESCCCC(NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O
InChIInChI=1S/C14H16Cl2N4O2/c1-2-4-11(14(21)22)17-7-9-8-20(19-18-9)12-6-3-5-10(15)13(12)16/h3,5-6,8,11,17H,2,4,7H2,1H3,(H,21,22)
InChIKeyCFXCMWPAHROHSQ-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.92
Rot. Bonds7

About 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid

2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid (PubChem CID 120509559) has the molecular formula C14H16Cl2N4O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
PubChem CID120509559
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Name2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
SMILESCCCC(NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O
InChIInChI=1S/C14H16Cl2N4O2/c1-2-4-11(14(21)22)17-7-9-8-20(19-18-9)12-6-3-5-10(15)13(12)16/h3,5-6,8,11,17H,2,4,7H2,1H3,(H,21,22)
InChIKeyCFXCMWPAHROHSQ-UHFFFAOYSA-N
XLogP2.92
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid?
The IUPAC name of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid (CID 120509559) is 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid.
What is the SMILES notation for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid?
The canonical SMILES for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid is CCCC(NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O.
What is the InChIKey of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid?
The InChIKey is CFXCMWPAHROHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2/c1-2-4-11(14(21)22)17-7-9-8-20(19-18-9)12-6-3-5-10(15)13(12)16/h3,5-6,8,11,17H,2,4,7H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid?
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid has a molecular weight of 343.21 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid is sourced from PubChem (CID 120509559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).