(1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol

C13H15ClN4O — CID 64577245

IUPAC(1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCn3cnnc3C2)c(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-9(19)10-2-3-12(11(14)6-10)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyJPYCBWDXJFVSCU-SECBINFHSA-N
MW278.74 g/mol
LogP2.01
Rot. Bonds2

About (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol

(1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol (PubChem CID 64577245) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol
PubChem CID64577245
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name(1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCn3cnnc3C2)c(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-9(19)10-2-3-12(11(14)6-10)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyJPYCBWDXJFVSCU-SECBINFHSA-N
XLogP2.01
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol
CID 64576113
(1R)-1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorophenyl]ethanol
CID 64577080
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methanol
CID 64577084
(1S)-1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluorophenyl]ethanol
CID 64577244
(1R)-1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanol
CID 64577248
1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanol
CID 64577250
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorophenyl]ethanol
CID 64577251
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluorophenyl]ethanol
CID 64577255
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol
CID 64577258
(1S)-1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanol
CID 78996759
(1S)-1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorophenyl]ethanol
CID 78996763
(1R)-1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluorophenyl]ethanol
CID 78996765

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol (CID 64577245) is (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol is C[C@@H](O)c1ccc(N2CCn3cnnc3C2)c(Cl)c1.
What is the InChIKey of (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol?
The InChIKey is JPYCBWDXJFVSCU-SECBINFHSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9(19)10-2-3-12(11(14)6-10)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol?
(1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol has a molecular weight of 278.74 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol is sourced from PubChem (CID 64577245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).