1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid

C11H9Cl2FN4O2 — CID 107575633

IUPAC1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2cc(Cl)c(F)c(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2FN4O2/c12-7-3-6(4-8(13)10(7)14)15-1-2-18-5-9(11(19)20)16-17-18/h3-5,15H,1-2H2,(H,19,20)
InChIKeySDKSZHSYSHGWQC-UHFFFAOYSA-N
MW319.12 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid

1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 107575633) has the molecular formula C11H9Cl2FN4O2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
PubChem CID107575633
Molecular FormulaC11H9Cl2FN4O2
Molecular Weight319.12 g/mol
Exact Mass318.01
IUPAC Name1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2cc(Cl)c(F)c(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2FN4O2/c12-7-3-6(4-8(13)10(7)14)15-1-2-18-5-9(11(19)20)16-17-18/h3-5,15H,1-2H2,(H,19,20)
InChIKeySDKSZHSYSHGWQC-UHFFFAOYSA-N
XLogP2.53
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 103233333
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CID 103236396
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
CID 103259296
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
CID 103233825
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 80758877
1-[2-[(6-ethoxy-3-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103257266
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107532879

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid (CID 107575633) is 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNc2cc(Cl)c(F)c(Cl)c2)nn1.
What is the InChIKey of 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is SDKSZHSYSHGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN4O2/c12-7-3-6(4-8(13)10(7)14)15-1-2-18-5-9(11(19)20)16-17-18/h3-5,15H,1-2H2,(H,19,20).
What are the key properties of 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 319.12 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107575633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).