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

C13H15FN4O — CID 82980510

IUPAC2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N1CCn2cnnc2C1
InChIInChI=1S/C13H15FN4O/c1-9(11-3-2-10(14)6-12(11)19)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3
InChIKeyMEPBQVRSGIERSF-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.70
Rot. Bonds2

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

2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol (PubChem CID 82980510) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol
PubChem CID82980510
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N1CCn2cnnc2C1
InChIInChI=1S/C13H15FN4O/c1-9(11-3-2-10(14)6-12(11)19)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3
InChIKeyMEPBQVRSGIERSF-UHFFFAOYSA-N
XLogP1.70
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-{1-[2-(diethylamino)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}phenol
CID 1251433
2-[2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethyl]phenol
CID 95220725
3-[1-[(2-Propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]ethyl]phenol
CID 121545480
4-Fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
CID 169225540
3-Fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
CID 175943561
2-(4-Cyclopropyl-1,2,4-triazol-3-yl)-4-fluorophenol
CID 176720032
4-Fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)phenol
CID 178480764
5-Fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 55147069
7-[(5-fluoro-2-methoxyphenyl)methyl]-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 56780149
5-Fluoro-2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol
CID 63066051
2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol
CID 63066950
5-fluoro-2-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenol
CID 63069025

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol (CID 82980510) is 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol is CC(c1ccc(F)cc1O)N1CCn2cnnc2C1.
What is the InChIKey of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol?
The InChIKey is MEPBQVRSGIERSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-9(11-3-2-10(14)6-12(11)19)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3.
What are the key properties of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol?
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol has a molecular weight of 262.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol is sourced from PubChem (CID 82980510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).