1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine

C11H10ClFN4 — CID 79507659

IUPAC1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine
SMILESNc1nnn(-c2ccc(Cl)c(F)c2)c1C1CC1
InChIInChI=1S/C11H10ClFN4/c12-8-4-3-7(5-9(8)13)17-10(6-1-2-6)11(14)15-16-17/h3-6H,1-2,14H2
InChIKeyXBBRGKBBVSONCB-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.52
Rot. Bonds2

About 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine

1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine (PubChem CID 79507659) has the molecular formula C11H10ClFN4 and a molecular weight of 252.68 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine
PubChem CID79507659
Molecular FormulaC11H10ClFN4
Molecular Weight252.68 g/mol
Exact Mass252.06
IUPAC Name1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine
SMILESNc1nnn(-c2ccc(Cl)c(F)c2)c1C1CC1
InChIInChI=1S/C11H10ClFN4/c12-8-4-3-7(5-9(8)13)17-10(6-1-2-6)11(14)15-16-17/h3-6H,1-2,14H2
InChIKeyXBBRGKBBVSONCB-UHFFFAOYSA-N
XLogP2.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine (CID 79507659) is 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine is Nc1nnn(-c2ccc(Cl)c(F)c2)c1C1CC1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine?
The InChIKey is XBBRGKBBVSONCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4/c12-8-4-3-7(5-9(8)13)17-10(6-1-2-6)11(14)15-16-17/h3-6H,1-2,14H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine?
1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine has a molecular weight of 252.68 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-5-cyclopropyltriazol-4-amine is sourced from PubChem (CID 79507659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).