5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid

C12H8Cl2FN3O2 — CID 107575524

IUPAC5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(Cl)c(F)c(Cl)c2)c1C1CC1
InChIInChI=1S/C12H8Cl2FN3O2/c13-7-3-6(4-8(14)9(7)15)18-11(5-1-2-5)10(12(19)20)16-17-18/h3-5H,1-2H2,(H,19,20)
InChIKeyDTCHGXBOYXNCDY-UHFFFAOYSA-N
MW316.12 g/mol
LogP3.29
Rot. Bonds3

About 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid

5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 107575524) has the molecular formula C12H8Cl2FN3O2 and a molecular weight of 316.12 g/mol. Its IUPAC name is 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID107575524
Molecular FormulaC12H8Cl2FN3O2
Molecular Weight316.12 g/mol
Exact Mass315.00
IUPAC Name5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(Cl)c(F)c(Cl)c2)c1C1CC1
InChIInChI=1S/C12H8Cl2FN3O2/c13-7-3-6(4-8(14)9(7)15)18-11(5-1-2-5)10(12(19)20)16-17-18/h3-5H,1-2H2,(H,19,20)
InChIKeyDTCHGXBOYXNCDY-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid (CID 107575524) is 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2cc(Cl)c(F)c(Cl)c2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is DTCHGXBOYXNCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN3O2/c13-7-3-6(4-8(14)9(7)15)18-11(5-1-2-5)10(12(19)20)16-17-18/h3-5H,1-2H2,(H,19,20).
What are the key properties of 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid?
5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 316.12 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 107575524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).