6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine

C16H15ClFN5 — CID 167421090

IUPAC6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine
SMILESCCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(Cl)n1
InChIInChI=1S/C16H15ClFN5/c1-3-19-15-7-10(6-14(17)21-15)12-5-4-11(18)8-13(12)16-22-20-9-23(16)2/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyBHOKQJPMGAHGMZ-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.77
Rot. Bonds4

About 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine

6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine (PubChem CID 167421090) has the molecular formula C16H15ClFN5 and a molecular weight of 331.78 g/mol. Its IUPAC name is 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine
PubChem CID167421090
Molecular FormulaC16H15ClFN5
Molecular Weight331.78 g/mol
Exact Mass331.10
IUPAC Name6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine
SMILESCCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(Cl)n1
InChIInChI=1S/C16H15ClFN5/c1-3-19-15-7-10(6-14(17)21-15)12-5-4-11(18)8-13(12)16-22-20-9-23(16)2/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyBHOKQJPMGAHGMZ-UHFFFAOYSA-N
XLogP3.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine?
The IUPAC name of 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine (CID 167421090) is 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine is CCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(Cl)n1.
What is the InChIKey of 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine?
The InChIKey is BHOKQJPMGAHGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5/c1-3-19-15-7-10(6-14(17)21-15)12-5-4-11(18)8-13(12)16-22-20-9-23(16)2/h4-9H,3H2,1-2H3,(H,19,21).
What are the key properties of 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine?
6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine has a molecular weight of 331.78 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 167421090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).