5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol

C16H16N6OS — CID 155047423

IUPAC5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol
SMILESOc1cc(-n2ccnc2)ccc1-c1ncc(SC2CCNC2)nn1
InChIInChI=1S/C16H16N6OS/c23-14-7-11(22-6-5-18-10-22)1-2-13(14)16-19-9-15(20-21-16)24-12-3-4-17-8-12/h1-2,5-7,9-10,12,17,23H,3-4,8H2
InChIKeyCELAXEGMRRKCJX-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.88
Rot. Bonds4

About 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol

5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol (PubChem CID 155047423) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol.

Molecular Properties

Compound Name5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol
PubChem CID155047423
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol
SMILESOc1cc(-n2ccnc2)ccc1-c1ncc(SC2CCNC2)nn1
InChIInChI=1S/C16H16N6OS/c23-14-7-11(22-6-5-18-10-22)1-2-13(14)16-19-9-15(20-21-16)24-12-3-4-17-8-12/h1-2,5-7,9-10,12,17,23H,3-4,8H2
InChIKeyCELAXEGMRRKCJX-UHFFFAOYSA-N
XLogP1.88
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[3-[(3S)-pyrrolidin-3-yl]sulfanyl-1,2,4-triazin-6-yl]phenol
CID 162777649
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-[5-[[(7S)-4-azaspiro[2.5]octan-7-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047242
2-[6-[(3,3-difluoropiperidin-4-yl)-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047500
5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 162777616
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-[3-(1-piperidin-4-ylethenyl)-1,2,4-triazin-6-yl]phenol
CID 162777617
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
5-imidazol-1-yl-2-[3-[methyl(piperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 162777580

Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol?
The IUPAC name of 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol (CID 155047423) is 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol.
What is the SMILES notation for 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol?
The canonical SMILES for 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol is Oc1cc(-n2ccnc2)ccc1-c1ncc(SC2CCNC2)nn1.
What is the InChIKey of 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol?
The InChIKey is CELAXEGMRRKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c23-14-7-11(22-6-5-18-10-22)1-2-13(14)16-19-9-15(20-21-16)24-12-3-4-17-8-12/h1-2,5-7,9-10,12,17,23H,3-4,8H2.
What are the key properties of 5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol?
5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol has a molecular weight of 340.41 g/mol, XLogP of 1.88, 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-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol is sourced from PubChem (CID 155047423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).