(6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

C13H20F3N5 — CID 164634981

IUPAC(6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCc1nnc(N2CCN(CC(F)(F)F)C[C@H](C)C2)nc1C
InChIInChI=1S/C13H20F3N5/c1-9-6-20(8-13(14,15)16)4-5-21(7-9)12-17-10(2)11(3)18-19-12/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyWWKNAHXASNPSPH-VIFPVBQESA-N
MW303.33 g/mol
LogP1.81
Rot. Bonds2

About (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

(6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 164634981) has the molecular formula C13H20F3N5 and a molecular weight of 303.33 g/mol. Its IUPAC name is (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name(6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID164634981
Molecular FormulaC13H20F3N5
Molecular Weight303.33 g/mol
Exact Mass303.17
IUPAC Name(6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCc1nnc(N2CCN(CC(F)(F)F)C[C@H](C)C2)nc1C
InChIInChI=1S/C13H20F3N5/c1-9-6-20(8-13(14,15)16)4-5-21(7-9)12-17-10(2)11(3)18-19-12/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyWWKNAHXASNPSPH-VIFPVBQESA-N
XLogP1.81
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 164634981) is (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is Cc1nnc(N2CCN(CC(F)(F)F)C[C@H](C)C2)nc1C.
What is the InChIKey of (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is WWKNAHXASNPSPH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F3N5/c1-9-6-20(8-13(14,15)16)4-5-21(7-9)12-17-10(2)11(3)18-19-12/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
(6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 303.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(5,6-dimethyl-1,2,4-triazin-3-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 164634981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).