2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol

C17H13ClF2N4O — CID 156514380

IUPAC2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol
SMILESOc1cccc(F)c1-c1c(F)cc(-c2nnc3n2CCNC3)cc1Cl
InChIInChI=1S/C17H13ClF2N4O/c18-10-6-9(17-23-22-14-8-21-4-5-24(14)17)7-12(20)15(10)16-11(19)2-1-3-13(16)25/h1-3,6-7,21,25H,4-5,8H2
InChIKeyRCUQKKGYLUPFNW-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.35
Rot. Bonds2

About 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol

2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol (PubChem CID 156514380) has the molecular formula C17H13ClF2N4O and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol.

Molecular Properties

Compound Name2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol
PubChem CID156514380
Molecular FormulaC17H13ClF2N4O
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol
SMILESOc1cccc(F)c1-c1c(F)cc(-c2nnc3n2CCNC3)cc1Cl
InChIInChI=1S/C17H13ClF2N4O/c18-10-6-9(17-23-22-14-8-21-4-5-24(14)17)7-12(20)15(10)16-11(19)2-1-3-13(16)25/h1-3,6-7,21,25H,4-5,8H2
InChIKeyRCUQKKGYLUPFNW-UHFFFAOYSA-N
XLogP3.35
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide
CID 90327316
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156498614
1-[3-[3-chloro-4-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156498683
3-[3-Chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 156514376
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one
CID 156514381
2-[2-Ethenyl-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol
CID 156514387
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514397
1-[3-[3-chloro-4-(3-chloro-2-fluoro-6-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514398
1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514410
2-[2-Chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
CID 175859525
4,6-Dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
CID 175859544
4-Chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
CID 175859549

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol?
The IUPAC name of 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol (CID 156514380) is 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol.
What is the SMILES notation for 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol?
The canonical SMILES for 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol is Oc1cccc(F)c1-c1c(F)cc(-c2nnc3n2CCNC3)cc1Cl.
What is the InChIKey of 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol?
The InChIKey is RCUQKKGYLUPFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4O/c18-10-6-9(17-23-22-14-8-21-4-5-24(14)17)7-12(20)15(10)16-11(19)2-1-3-13(16)25/h1-3,6-7,21,25H,4-5,8H2.
What are the key properties of 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol?
2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol has a molecular weight of 362.77 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol is sourced from PubChem (CID 156514380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).