4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline

C18H18FN5 — CID 144872113

IUPAC4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline
SMILESC/C=C\C(=C/CC)c1cnc2nc(-c3cc(N)ccc3F)nn2c1
InChIInChI=1S/C18H18FN5/c1-3-5-12(6-4-2)13-10-21-18-22-17(23-24(18)11-13)15-9-14(20)7-8-16(15)19/h3,5-11H,4,20H2,1-2H3/b5-3-,12-6+
InChIKeyREFRXTKUSLTXGF-YXMBOXQASA-N
MW323.38 g/mol
LogP3.88
Rot. Bonds4

About 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline

4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline (PubChem CID 144872113) has the molecular formula C18H18FN5 and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline
PubChem CID144872113
Molecular FormulaC18H18FN5
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline
SMILESC/C=C\C(=C/CC)c1cnc2nc(-c3cc(N)ccc3F)nn2c1
InChIInChI=1S/C18H18FN5/c1-3-5-12(6-4-2)13-10-21-18-22-17(23-24(18)11-13)15-9-14(20)7-8-16(15)19/h3,5-11H,4,20H2,1-2H3/b5-3-,12-6+
InChIKeyREFRXTKUSLTXGF-YXMBOXQASA-N
XLogP3.88
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline?
The IUPAC name of 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline (CID 144872113) is 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline is C/C=C\C(=C/CC)c1cnc2nc(-c3cc(N)ccc3F)nn2c1.
What is the InChIKey of 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline?
The InChIKey is REFRXTKUSLTXGF-YXMBOXQASA-N. The full InChI is InChI=1S/C18H18FN5/c1-3-5-12(6-4-2)13-10-21-18-22-17(23-24(18)11-13)15-9-14(20)7-8-16(15)19/h3,5-11H,4,20H2,1-2H3/b5-3-,12-6+.
What are the key properties of 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline?
4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline has a molecular weight of 323.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[6-[(2Z,4E)-hepta-2,4-dien-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline is sourced from PubChem (CID 144872113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).