2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one

C17H20F3N5O — CID 146676770

IUPAC2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one
SMILESCc1cc(C(F)(F)F)ccc1[C@H](C)n1cc(C2CC(=O)NC(C)N2)nn1
InChIInChI=1S/C17H20F3N5O/c1-9-6-12(17(18,19)20)4-5-13(9)10(2)25-8-15(23-24-25)14-7-16(26)22-11(3)21-14/h4-6,8,10-11,14,21H,7H2,1-3H3,(H,22,26)/t10-,11?,14?/m0/s1
InChIKeyOSORKJNNKXLMCX-IFQILLTASA-N
MW367.38 g/mol
LogP2.71
Rot. Bonds3

About 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one

2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one (PubChem CID 146676770) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one
PubChem CID146676770
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one
SMILESCc1cc(C(F)(F)F)ccc1[C@H](C)n1cc(C2CC(=O)NC(C)N2)nn1
InChIInChI=1S/C17H20F3N5O/c1-9-6-12(17(18,19)20)4-5-13(9)10(2)25-8-15(23-24-25)14-7-16(26)22-11(3)21-14/h4-6,8,10-11,14,21H,7H2,1-3H3,(H,22,26)/t10-,11?,14?/m0/s1
InChIKeyOSORKJNNKXLMCX-IFQILLTASA-N
XLogP2.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one (CID 146676770) is 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one is Cc1cc(C(F)(F)F)ccc1[C@H](C)n1cc(C2CC(=O)NC(C)N2)nn1.
What is the InChIKey of 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
The InChIKey is OSORKJNNKXLMCX-IFQILLTASA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-9-6-12(17(18,19)20)4-5-13(9)10(2)25-8-15(23-24-25)14-7-16(26)22-11(3)21-14/h4-6,8,10-11,14,21H,7H2,1-3H3,(H,22,26)/t10-,11?,14?/m0/s1.
What are the key properties of 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one has a molecular weight of 367.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[1-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).