2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline

C14H18FN5O — CID 64575965

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(N2CCn3cnnc3C2)c(N)cc1F
InChIInChI=1S/C14H18FN5O/c1-2-5-21-13-7-12(11(16)6-10(13)15)19-3-4-20-9-17-18-14(20)8-19/h6-7,9H,2-5,8,16H2,1H3
InChIKeyYHWMBJCYGPERCB-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.81
Rot. Bonds4

About 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline (PubChem CID 64575965) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline
PubChem CID64575965
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(N2CCn3cnnc3C2)c(N)cc1F
InChIInChI=1S/C14H18FN5O/c1-2-5-21-13-7-12(11(16)6-10(13)15)19-3-4-20-9-17-18-14(20)8-19/h6-7,9H,2-5,8,16H2,1H3
InChIKeyYHWMBJCYGPERCB-UHFFFAOYSA-N
XLogP1.81
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpiperazin-1-yl)-5-fluoro-4-propoxyaniline
CID 63593438
5-fluoro-2-piperazin-1-yl-4-propoxyaniline
CID 63593326
2-[4-(2-amino-4-fluoro-5-propoxyphenyl)piperazin-1-yl]ethanol
CID 63594357
4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile
CID 79674522
4-ethoxy-5-fluoro-2-(4-propylpiperazin-1-yl)aniline
CID 63592498
2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline
CID 63592846
2-(2,4-dimethylpiperidin-1-yl)-5-fluoro-4-propoxyaniline
CID 63592284
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-fluoro-2-methoxyaniline
CID 107259216
[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol
CID 116634014
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorobenzonitrile
CID 64577336
4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
CID 63592529
4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide
CID 82902449

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline (CID 64575965) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline is CCCOc1cc(N2CCn3cnnc3C2)c(N)cc1F.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline?
The InChIKey is YHWMBJCYGPERCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-2-5-21-13-7-12(11(16)6-10(13)15)19-3-4-20-9-17-18-14(20)8-19/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline has a molecular weight of 291.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline is sourced from PubChem (CID 64575965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).