3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol

C20H22F5N5O2 — CID 174103673

IUPAC3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol
SMILESCC(N)=Cc1nc(NCC2CC(C)(O)C2)nnc1-c1ccc(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C20H22F5N5O2/c1-10(26)5-14-16(29-30-18(28-14)27-9-11-7-19(2,31)8-11)13-4-3-12(20(23,24)25)6-15(13)32-17(21)22/h3-6,11,17,31H,7-9,26H2,1-2H3,(H,27,28,30)
InChIKeyYEDDYSPVSONBRF-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.05
Rot. Bonds7

About 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol

3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol (PubChem CID 174103673) has the molecular formula C20H22F5N5O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol
PubChem CID174103673
Molecular FormulaC20H22F5N5O2
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC Name3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol
SMILESCC(N)=Cc1nc(NCC2CC(C)(O)C2)nnc1-c1ccc(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C20H22F5N5O2/c1-10(26)5-14-16(29-30-18(28-14)27-9-11-7-19(2,31)8-11)13-4-3-12(20(23,24)25)6-15(13)32-17(21)22/h3-6,11,17,31H,7-9,26H2,1-2H3,(H,27,28,30)
InChIKeyYEDDYSPVSONBRF-UHFFFAOYSA-N
XLogP4.05
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol with MolForge

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Related Compounds

5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
CID 174103924
5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 169153932
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
CID 175599265
4-[5-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-2,6-dimethylmorpholine
CID 174225660
2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763698
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone
CID 171763604
3-[[[1-[4-chloro-2-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]methyl]-1-methylcyclobutan-1-ol
CID 170139997
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine
CID 167493028
3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol
CID 169153903
2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
CID 176769485

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol (CID 174103673) is 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol is CC(N)=Cc1nc(NCC2CC(C)(O)C2)nnc1-c1ccc(C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol?
The InChIKey is YEDDYSPVSONBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N5O2/c1-10(26)5-14-16(29-30-18(28-14)27-9-11-7-19(2,31)8-11)13-4-3-12(20(23,24)25)6-15(13)32-17(21)22/h3-6,11,17,31H,7-9,26H2,1-2H3,(H,27,28,30).
What are the key properties of 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol?
3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol has a molecular weight of 459.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 174103673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).