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

C18H17F6N5O2 — CID 169154059

IUPAC3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol
SMILESN/C=C\c1nc(NCC2CC(O)C2)nnc1-c1ccc(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)10-1-2-12(14(7-10)31-18(22,23)24)15-13(3-4-25)27-16(29-28-15)26-8-9-5-11(30)6-9/h1-4,7,9,11,30H,5-6,8,25H2,(H,26,27,29)/b4-3-
InChIKeyUAVWYURYYBVYSG-ARJAWSKDSA-N
MW449.36 g/mol
LogP3.57
Rot. Bonds6

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

3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol (PubChem CID 169154059) has the molecular formula C18H17F6N5O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol
PubChem CID169154059
Molecular FormulaC18H17F6N5O2
Molecular Weight449.36 g/mol
Exact Mass449.13
IUPAC Name3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol
SMILESN/C=C\c1nc(NCC2CC(O)C2)nnc1-c1ccc(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)10-1-2-12(14(7-10)31-18(22,23)24)15-13(3-4-25)27-16(29-28-15)26-8-9-5-11(30)6-9/h1-4,7,9,11,30H,5-6,8,25H2,(H,26,27,29)/b4-3-
InChIKeyUAVWYURYYBVYSG-ARJAWSKDSA-N
XLogP3.57
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol (CID 169154059) is 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol is N/C=C\c1nc(NCC2CC(O)C2)nnc1-c1ccc(C(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol?
The InChIKey is UAVWYURYYBVYSG-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H17F6N5O2/c19-17(20,21)10-1-2-12(14(7-10)31-18(22,23)24)15-13(3-4-25)27-16(29-28-15)26-8-9-5-11(30)6-9/h1-4,7,9,11,30H,5-6,8,25H2,(H,26,27,29)/b4-3-.
What are the key properties of 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol?
3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol has a molecular weight of 449.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[(Z)-2-aminoethenyl]-6-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 169154059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).