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

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Related Compounds

2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
CID 120913278
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510624
(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120511786
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120510303
N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 154781376
cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
CID 139020965
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
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol
CID 167808709
2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide
CID 114777897
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537

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).