3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol

C20H15F6N5O — CID 169153903

IUPAC3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol
SMILESN/C=C\c1nc(NCc2cccc(O)c2)nnc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H15F6N5O/c21-19(22,23)12-4-5-14(15(9-12)20(24,25)26)17-16(6-7-27)29-18(31-30-17)28-10-11-2-1-3-13(32)8-11/h1-9,32H,10,27H2,(H,28,29,31)/b7-6-
InChIKeyDOWYXZPFDAYUGY-SREVYHEPSA-N
MW455.36 g/mol
LogP4.82
Rot. Bonds5

About 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol

3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol (PubChem CID 169153903) has the molecular formula C20H15F6N5O and a molecular weight of 455.36 g/mol. Its IUPAC name is 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol
PubChem CID169153903
Molecular FormulaC20H15F6N5O
Molecular Weight455.36 g/mol
Exact Mass455.12
IUPAC Name3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol
SMILESN/C=C\c1nc(NCc2cccc(O)c2)nnc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H15F6N5O/c21-19(22,23)12-4-5-14(15(9-12)20(24,25)26)17-16(6-7-27)29-18(31-30-17)28-10-11-2-1-3-13(32)8-11/h1-9,32H,10,27H2,(H,28,29,31)/b7-6-
InChIKeyDOWYXZPFDAYUGY-SREVYHEPSA-N
XLogP4.82
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol with MolForge

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Related Compounds

2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763616
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
N-[[3-(aminomethyl)phenyl]methyl]-2-fluoro-4-(trifluoromethyl)aniline
CID 107303372
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide
CID 62684775
3-[2-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]propanamide
CID 172679117
3-[[(5-bromopyrimidin-2-yl)amino]methyl]phenol
CID 166230475
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine
CID 24996761
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 169153932

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol (CID 169153903) is 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol is N/C=C\c1nc(NCc2cccc(O)c2)nnc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol?
The InChIKey is DOWYXZPFDAYUGY-SREVYHEPSA-N. The full InChI is InChI=1S/C20H15F6N5O/c21-19(22,23)12-4-5-14(15(9-12)20(24,25)26)17-16(6-7-27)29-18(31-30-17)28-10-11-2-1-3-13(32)8-11/h1-9,32H,10,27H2,(H,28,29,31)/b7-6-.
What are the key properties of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol?
3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol has a molecular weight of 455.36 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[(Z)-2-aminoethenyl]-6-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]phenol is sourced from PubChem (CID 169153903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).