2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

C16H17F3N4O2 — CID 171763698

IUPAC2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NCC2(O)CCC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H17F3N4O2/c1-9-13(11-4-3-10(7-12(11)24)16(17,18)19)22-23-14(21-9)20-8-15(25)5-2-6-15/h3-4,7,24-25H,2,5-6,8H2,1H3,(H,20,21,23)
InChIKeyRQEPRNJIKKNCJJ-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.90
Rot. Bonds4

About 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 171763698) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID171763698
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NCC2(O)CCC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H17F3N4O2/c1-9-13(11-4-3-10(7-12(11)24)16(17,18)19)22-23-14(21-9)20-8-15(25)5-2-6-15/h3-4,7,24-25H,2,5-6,8H2,1H3,(H,20,21,23)
InChIKeyRQEPRNJIKKNCJJ-UHFFFAOYSA-N
XLogP2.90
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 171763698) is 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Cc1nc(NCC2(O)CCC2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is RQEPRNJIKKNCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-9-13(11-4-3-10(7-12(11)24)16(17,18)19)22-23-14(21-9)20-8-15(25)5-2-6-15/h3-4,7,24-25H,2,5-6,8H2,1H3,(H,20,21,23).
What are the key properties of 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 354.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171763698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).