2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one

C16H18F3N5O — CID 146676795

IUPAC2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3)n[nH]2)N1
InChIInChI=1S/C16H18F3N5O/c1-8(10-3-5-11(6-4-10)16(17,18)19)14-22-15(24-23-14)12-7-13(25)21-9(2)20-12/h3-6,8-9,12,20H,7H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyOCAPFLDLRURCON-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.47
Rot. Bonds3

About 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one

2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one (PubChem CID 146676795) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one
PubChem CID146676795
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3)n[nH]2)N1
InChIInChI=1S/C16H18F3N5O/c1-8(10-3-5-11(6-4-10)16(17,18)19)14-22-15(24-23-14)12-7-13(25)21-9(2)20-12/h3-6,8-9,12,20H,7H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyOCAPFLDLRURCON-UHFFFAOYSA-N
XLogP2.47
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one (CID 146676795) is 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one is CC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3)n[nH]2)N1.
What is the InChIKey of 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one?
The InChIKey is OCAPFLDLRURCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-8(10-3-5-11(6-4-10)16(17,18)19)14-22-15(24-23-14)12-7-13(25)21-9(2)20-12/h3-6,8-9,12,20H,7H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one?
2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one has a molecular weight of 353.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).