2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C19H20N6OS — CID 166580605

IUPAC2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)ccc1-c1ncc(SC2CC3CCC(C2)N3)nn1
InChIInChI=1S/C19H20N6OS/c26-17-9-14(25-6-5-20-11-25)3-4-16(17)19-21-10-18(23-24-19)27-15-7-12-1-2-13(8-15)22-12/h3-6,9-13,15,22,26H,1-2,7-8H2
InChIKeyHKPNKXMMKYUDLM-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.81
Rot. Bonds4

About 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 166580605) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID166580605
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)ccc1-c1ncc(SC2CC3CCC(C2)N3)nn1
InChIInChI=1S/C19H20N6OS/c26-17-9-14(25-6-5-20-11-25)3-4-16(17)19-21-10-18(23-24-19)27-15-7-12-1-2-13(8-15)22-12/h3-6,9-13,15,22,26H,1-2,7-8H2
InChIKeyHKPNKXMMKYUDLM-UHFFFAOYSA-N
XLogP2.81
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(3-aminocyclobutyl)sulfanyl-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 162390595
5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol
CID 155047423
2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol
CID 175841310
5-imidazol-1-yl-2-[6-[[(1S,3R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]phenol
CID 166580362
2-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 175705093
2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167367824
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919
2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580153
5-imidazol-1-yl-2-[6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethenyl]-1,2,4-triazin-3-yl]phenol
CID 155047259
5-imidazol-1-yl-2-[3-[(3S)-pyrrolidin-3-yl]sulfanyl-1,2,4-triazin-6-yl]phenol
CID 162777649
2-[5-(8-azabicyclo[3.2.1]octan-3-ylmethylamino)pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 154677185
2-[3-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163959083

Frequently Asked Questions

What is the IUPAC name of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (CID 166580605) is 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is Oc1cc(-n2ccnc2)ccc1-c1ncc(SC2CC3CCC(C2)N3)nn1.
What is the InChIKey of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is HKPNKXMMKYUDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c26-17-9-14(25-6-5-20-11-25)3-4-16(17)19-21-10-18(23-24-19)27-15-7-12-1-2-13(8-15)22-12/h3-6,9-13,15,22,26H,1-2,7-8H2.
What are the key properties of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 380.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166580605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).