3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid

C11H8Cl2N4O4 — CID 107460478

IUPAC3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H8Cl2N4O4/c12-6-3-8(13)11(9(4-6)17(20)21)16-5-7(14-15-16)1-2-10(18)19/h3-5H,1-2H2,(H,18,19)
InChIKeyOKTJQYPGHPXGOV-UHFFFAOYSA-N
MW331.12 g/mol
LogP2.50
Rot. Bonds5

About 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid

3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid (PubChem CID 107460478) has the molecular formula C11H8Cl2N4O4 and a molecular weight of 331.12 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
PubChem CID107460478
Molecular FormulaC11H8Cl2N4O4
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H8Cl2N4O4/c12-6-3-8(13)11(9(4-6)17(20)21)16-5-7(14-15-16)1-2-10(18)19/h3-5H,1-2H2,(H,18,19)
InChIKeyOKTJQYPGHPXGOV-UHFFFAOYSA-N
XLogP2.50
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
CID 62056002
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]ethanol
CID 62401649
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381249
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 55067144
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
5-[1-(2,5-dichlorophenyl)triazol-4-yl]pentanoic acid
CID 104538584
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid (CID 107460478) is 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid?
The InChIKey is OKTJQYPGHPXGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O4/c12-6-3-8(13)11(9(4-6)17(20)21)16-5-7(14-15-16)1-2-10(18)19/h3-5H,1-2H2,(H,18,19).
What are the key properties of 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid?
3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid has a molecular weight of 331.12 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).