3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

C19H20FN5O — CID 156693543

IUPAC3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCOc1ccc(-c2nnc(C3CC(N)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C19H20FN5O/c1-2-26-14-7-8-16(22-11-14)19-24-23-18(12-9-13(21)10-12)25(19)17-6-4-3-5-15(17)20/h3-8,11-13H,2,9-10,21H2,1H3
InChIKeyYRCWLCLOIISYAF-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.07
Rot. Bonds5

About 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 156693543) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID156693543
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCOc1ccc(-c2nnc(C3CC(N)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C19H20FN5O/c1-2-26-14-7-8-16(22-11-14)19-24-23-18(12-9-13(21)10-12)25(19)17-6-4-3-5-15(17)20/h3-8,11-13H,2,9-10,21H2,1H3
InChIKeyYRCWLCLOIISYAF-UHFFFAOYSA-N
XLogP3.07
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 156693543) is 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCOc1ccc(-c2nnc(C3CC(N)C3)n2-c2ccccc2F)nc1.
What is the InChIKey of 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is YRCWLCLOIISYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-2-26-14-7-8-16(22-11-14)19-24-23-18(12-9-13(21)10-12)25(19)17-6-4-3-5-15(17)20/h3-8,11-13H,2,9-10,21H2,1H3.
What are the key properties of 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 353.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 156693543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).