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

C20H22N6OS — CID 166580362

IUPAC5-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
SMILESC[C@]12CCC(C[C@@H](Sc3cnc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C20H22N6OS/c1-20-5-4-13(23-20)8-15(10-20)28-18-11-22-19(25-24-18)16-3-2-14(9-17(16)27)26-7-6-21-12-26/h2-3,6-7,9,11-13,15,23,27H,4-5,8,10H2,1H3/t13?,15-,20+/m1/s1
InChIKeyIYWLDECPOJWISR-LTWKLWEGSA-N
MW394.50 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 166580362) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166580362
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name5-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
SMILESC[C@]12CCC(C[C@@H](Sc3cnc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C20H22N6OS/c1-20-5-4-13(23-20)8-15(10-20)28-18-11-22-19(25-24-18)16-3-2-14(9-17(16)27)26-7-6-21-12-26/h2-3,6-7,9,11-13,15,23,27H,4-5,8,10H2,1H3/t13?,15-,20+/m1/s1
InChIKeyIYWLDECPOJWISR-LTWKLWEGSA-N
XLogP3.20
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580605
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
5-imidazol-1-yl-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 155047262
5-imidazol-1-yl-2-[6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethenyl]-1,2,4-triazin-3-yl]phenol
CID 155047259
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
2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579956
2-[5-[[(7S)-4-azaspiro[2.5]octan-7-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047242
2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777944
2-[6-[[(1S,2R,3R,5S,6R)-5-deuterio-2,6-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579901
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305899
2-[6-[(Z)-4-azaspiro[2.5]octan-7-ylidenemethyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(C[C@@H](Sc3cnc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2.
What is the InChIKey of 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?
The InChIKey is IYWLDECPOJWISR-LTWKLWEGSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-20-5-4-13(23-20)8-15(10-20)28-18-11-22-19(25-24-18)16-3-2-14(9-17(16)27)26-7-6-21-12-26/h2-3,6-7,9,11-13,15,23,27H,4-5,8,10H2,1H3/t13?,15-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 394.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166580362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).