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

C12H12Cl2N4O2 — CID 120913278

IUPAC2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
SMILESCC(NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O
InChIInChI=1S/C12H12Cl2N4O2/c1-7(12(19)20)15-5-8-6-18(17-16-8)10-4-2-3-9(13)11(10)14/h2-4,6-7,15H,5H2,1H3,(H,19,20)
InChIKeyORSUTOMSHZXGNV-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.14
Rot. Bonds5

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

2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid (PubChem CID 120913278) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
PubChem CID120913278
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Name2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
SMILESCC(NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O
InChIInChI=1S/C12H12Cl2N4O2/c1-7(12(19)20)15-5-8-6-18(17-16-8)10-4-2-3-9(13)11(10)14/h2-4,6-7,15H,5H2,1H3,(H,19,20)
InChIKeyORSUTOMSHZXGNV-UHFFFAOYSA-N
XLogP2.14
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510624
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
CID 139020965
N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 154781376
(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
N-[[1-(2-ethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66206254
N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103481809
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
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid?
The IUPAC name of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid (CID 120913278) is 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid is CC(NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O.
What is the InChIKey of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid?
The InChIKey is ORSUTOMSHZXGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c1-7(12(19)20)15-5-8-6-18(17-16-8)10-4-2-3-9(13)11(10)14/h2-4,6-7,15H,5H2,1H3,(H,19,20).
What are the key properties of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid?
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.14, 5 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]propanoic acid is sourced from PubChem (CID 120913278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).