2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one

C19H22F3N5O — CID 146676802

IUPAC2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc3n2CCCC3(C)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C19H22F3N5O/c1-11-23-14(10-15(28)24-11)16-25-26-17-18(2,8-3-9-27(16)17)12-4-6-13(7-5-12)19(20,21)22/h4-7,11,14,23H,3,8-10H2,1-2H3,(H,24,28)
InChIKeyJDOIWUQEFLVUAO-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.89
Rot. Bonds2

About 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one

2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one (PubChem CID 146676802) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one
PubChem CID146676802
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc3n2CCCC3(C)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C19H22F3N5O/c1-11-23-14(10-15(28)24-11)16-25-26-17-18(2,8-3-9-27(16)17)12-4-6-13(7-5-12)19(20,21)22/h4-7,11,14,23H,3,8-10H2,1-2H3,(H,24,28)
InChIKeyJDOIWUQEFLVUAO-UHFFFAOYSA-N
XLogP2.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one (CID 146676802) is 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one is CC1NC(=O)CC(c2nnc3n2CCCC3(C)c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
The InChIKey is JDOIWUQEFLVUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-11-23-14(10-15(28)24-11)16-25-26-17-18(2,8-3-9-27(16)17)12-4-6-13(7-5-12)19(20,21)22/h4-7,11,14,23H,3,8-10H2,1-2H3,(H,24,28).
What are the key properties of 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one has a molecular weight of 393.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).