2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

C21H27FN8O — CID 174033644

IUPAC2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILESCC[C@@H]1CCC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4nnn(C)n4)cc3O)nn2)C1
InChIInChI=1S/C21H27FN8O/c1-4-13-6-5-7-16(22)17(10-13)29(2)19-12-23-21(25-24-19)15-9-8-14(11-18(15)31)20-26-28-30(3)27-20/h8-9,11-13,16-17,31H,4-7,10H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyJLPNALNLDMNFAU-XOKHGSTOSA-N
MW426.50 g/mol
LogP3.18
Rot. Bonds5

About 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (PubChem CID 174033644) has the molecular formula C21H27FN8O and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
PubChem CID174033644
Molecular FormulaC21H27FN8O
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILESCC[C@@H]1CCC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4nnn(C)n4)cc3O)nn2)C1
InChIInChI=1S/C21H27FN8O/c1-4-13-6-5-7-16(22)17(10-13)29(2)19-12-23-21(25-24-19)15-9-8-14(11-18(15)31)20-26-28-30(3)27-20/h8-9,11-13,16-17,31H,4-7,10H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyJLPNALNLDMNFAU-XOKHGSTOSA-N
XLogP3.18
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (CID 174033644) is 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is CC[C@@H]1CCC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4nnn(C)n4)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The InChIKey is JLPNALNLDMNFAU-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H27FN8O/c1-4-13-6-5-7-16(22)17(10-13)29(2)19-12-23-21(25-24-19)15-9-8-14(11-18(15)31)20-26-28-30(3)27-20/h8-9,11-13,16-17,31H,4-7,10H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol has a molecular weight of 426.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is sourced from PubChem (CID 174033644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).