2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol

C21H22FN7O — CID 162777997

IUPAC2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F
InChIInChI=1S/C21H22FN7O/c1-12(15-8-21(2)6-5-16(26-21)19(15)22)20-23-9-17(27-28-20)14-4-3-13(7-18(14)30)29-10-24-25-11-29/h3-4,7,9-11,15-16,19,26,30H,1,5-6,8H2,2H3/t15-,16?,19+,21+/m1/s1
InChIKeyIXLVQMPVUMKGSK-BXNNAHFWSA-N
MW407.45 g/mol
LogP2.71
Rot. Bonds4

About 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol

2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol (PubChem CID 162777997) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol
PubChem CID162777997
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F
InChIInChI=1S/C21H22FN7O/c1-12(15-8-21(2)6-5-16(26-21)19(15)22)20-23-9-17(27-28-20)14-4-3-13(7-18(14)30)29-10-24-25-11-29/h3-4,7,9-11,15-16,19,26,30H,1,5-6,8H2,2H3/t15-,16?,19+,21+/m1/s1
InChIKeyIXLVQMPVUMKGSK-BXNNAHFWSA-N
XLogP2.71
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 162777784
2-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778049
2-[3-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 162777899
2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 162777719
2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778036
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol
CID 162777967
2-[3-(1-cyclopentylethenyl)-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971761
5-imidazol-1-yl-2-[3-(1-piperidin-4-ylethenyl)-1,2,4-triazin-6-yl]phenol
CID 162777617
2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971616
6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167369896
2-[3-[1-(3-azabicyclo[3.1.0]hexan-6-yl)ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777667

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol (CID 162777997) is 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol is C=C(c1ncc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F.
What is the InChIKey of 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol?
The InChIKey is IXLVQMPVUMKGSK-BXNNAHFWSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-12(15-8-21(2)6-5-16(26-21)19(15)22)20-23-9-17(27-28-20)14-4-3-13(7-18(14)30)29-10-24-25-11-29/h3-4,7,9-11,15-16,19,26,30H,1,5-6,8H2,2H3/t15-,16?,19+,21+/m1/s1.
What are the key properties of 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol?
2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol has a molecular weight of 407.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 162777997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).