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

C18H22F3N5O — CID 146676777

IUPAC2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one
SMILESCc1cc(C(F)(F)F)ccc1C(C)(C)n1cc(C2CC(=O)NC(C)N2)nn1
InChIInChI=1S/C18H22F3N5O/c1-10-7-12(18(19,20)21)5-6-13(10)17(3,4)26-9-15(24-25-26)14-8-16(27)23-11(2)22-14/h5-7,9,11,14,22H,8H2,1-4H3,(H,23,27)
InChIKeyRONLYGHVLRESGN-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.89
Rot. Bonds3

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

2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one (PubChem CID 146676777) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one
PubChem CID146676777
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one
SMILESCc1cc(C(F)(F)F)ccc1C(C)(C)n1cc(C2CC(=O)NC(C)N2)nn1
InChIInChI=1S/C18H22F3N5O/c1-10-7-12(18(19,20)21)5-6-13(10)17(3,4)26-9-15(24-25-26)14-8-16(27)23-11(2)22-14/h5-7,9,11,14,22H,8H2,1-4H3,(H,23,27)
InChIKeyRONLYGHVLRESGN-UHFFFAOYSA-N
XLogP2.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.89
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-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one (CID 146676777) is 2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one is Cc1cc(C(F)(F)F)ccc1C(C)(C)n1cc(C2CC(=O)NC(C)N2)nn1.
What is the InChIKey of 2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one?
The InChIKey is RONLYGHVLRESGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-10-7-12(18(19,20)21)5-6-13(10)17(3,4)26-9-15(24-25-26)14-8-16(27)23-11(2)22-14/h5-7,9,11,14,22H,8H2,1-4H3,(H,23,27).
What are the key properties of 2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one?
2-methyl-6-[1-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one has a molecular weight of 381.40 g/mol, XLogP of 2.89, 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-[2-[2-methyl-4-(trifluoromethyl)phenyl]propan-2-yl]triazol-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).