2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

C17H20F3N5O — CID 166099131

IUPAC2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H20F3N5O/c1-10-15(13-6-5-11(8-14(13)26)17(18,19)20)23-24-16(21-10)22-12-4-3-7-25(2)9-12/h5-6,8,12,26H,3-4,7,9H2,1-2H3,(H,21,22,24)/t12-/m1/s1
InChIKeyGATKHKSVRDWAJC-GFCCVEGCSA-N
MW367.38 g/mol
LogP3.08
Rot. Bonds3

About 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 166099131) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID166099131
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H20F3N5O/c1-10-15(13-6-5-11(8-14(13)26)17(18,19)20)23-24-16(21-10)22-12-4-3-7-25(2)9-12/h5-6,8,12,26H,3-4,7,9H2,1-2H3,(H,21,22,24)/t12-/m1/s1
InChIKeyGATKHKSVRDWAJC-GFCCVEGCSA-N
XLogP3.08
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 166099131) is 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is GATKHKSVRDWAJC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-10-15(13-6-5-11(8-14(13)26)17(18,19)20)23-24-16(21-10)22-12-4-3-7-25(2)9-12/h5-6,8,12,26H,3-4,7,9H2,1-2H3,(H,21,22,24)/t12-/m1/s1.
What are the key properties of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 367.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166099131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).