3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol

C17H22FN5O — CID 120826139

IUPAC3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol
SMILESOc1cc(F)cc(CN2CCC(c3nnc4n3CCNC4)CC2)c1
InChIInChI=1S/C17H22FN5O/c18-14-7-12(8-15(24)9-14)11-22-4-1-13(2-5-22)17-21-20-16-10-19-3-6-23(16)17/h7-9,13,19,24H,1-6,10-11H2
InChIKeyGVTHQRILYRVACC-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.61
Rot. Bonds3

About 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol

3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol (PubChem CID 120826139) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol
PubChem CID120826139
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol
SMILESOc1cc(F)cc(CN2CCC(c3nnc4n3CCNC4)CC2)c1
InChIInChI=1S/C17H22FN5O/c18-14-7-12(8-15(24)9-14)11-22-4-1-13(2-5-22)17-21-20-16-10-19-3-6-23(16)17/h7-9,13,19,24H,1-6,10-11H2
InChIKeyGVTHQRILYRVACC-UHFFFAOYSA-N
XLogP1.61
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162658541
1-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71873034
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
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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 71929338
3-(4-Fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 81284147
4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol
CID 82956794
2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol
CID 82965130
3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol
CID 82965132
1-(3-methoxyphenyl)-N-[[(6R)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 97064031
1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 97064032
(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 97089786

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol (CID 120826139) is 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol is Oc1cc(F)cc(CN2CCC(c3nnc4n3CCNC4)CC2)c1.
What is the InChIKey of 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is GVTHQRILYRVACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c18-14-7-12(8-15(24)9-14)11-22-4-1-13(2-5-22)17-21-20-16-10-19-3-6-23(16)17/h7-9,13,19,24H,1-6,10-11H2.
What are the key properties of 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol?
3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 331.39 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 120826139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).