4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

C19H18FN5 — CID 2920957

IUPAC4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H18FN5/c1-24(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-25(18)19/h3-12,18H,1-2H3,(H,21,22,23)
InChIKeyGXJGLQPTQPZELK-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.54
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (PubChem CID 2920957) has the molecular formula C19H18FN5 and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
PubChem CID2920957
Molecular FormulaC19H18FN5
Molecular Weight335.39 g/mol
Exact Mass335.15
IUPAC Name4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H18FN5/c1-24(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-25(18)19/h3-12,18H,1-2H3,(H,21,22,23)
InChIKeyGXJGLQPTQPZELK-UHFFFAOYSA-N
XLogP3.54
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (CID 2920957) is 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The InChIKey is GXJGLQPTQPZELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5/c1-24(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-25(18)19/h3-12,18H,1-2H3,(H,21,22,23).
What are the key properties of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline has a molecular weight of 335.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 2920957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).