(5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one

C15H15F3N6O — CID 154663995

IUPAC(5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(NCc2ccn[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N6O/c1-8-13(23-24-14(25)21-8)9-2-3-12(11(6-9)15(16,17)18)19-7-10-4-5-20-22-10/h2-6,8,19H,7H2,1H3,(H,20,22)(H2,21,24,25)/t8-/m0/s1
InChIKeyOUNHRGKWZUBIMB-QMMMGPOBSA-N
MW352.32 g/mol
LogP2.45
Rot. Bonds4

About (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one

(5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 154663995) has the molecular formula C15H15F3N6O and a molecular weight of 352.32 g/mol. Its IUPAC name is (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name(5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID154663995
Molecular FormulaC15H15F3N6O
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name(5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(NCc2ccn[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N6O/c1-8-13(23-24-14(25)21-8)9-2-3-12(11(6-9)15(16,17)18)19-7-10-4-5-20-22-10/h2-6,8,19H,7H2,1H3,(H,20,22)(H2,21,24,25)/t8-/m0/s1
InChIKeyOUNHRGKWZUBIMB-QMMMGPOBSA-N
XLogP2.45
TPSA94.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-1H-indazol-4-yl-1-{[3-(trifluoromethyl)phenyl]methyl}urea
CID 22337600
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 9954688
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10526645
1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10573963
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10717534
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trimethyl-phenyl)-urea
CID 10812268
1-cycloheptyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10812557
1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10838397
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 11797457
Rock-IN-D3
CID 68520643
1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68561683

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 154663995) is (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is C[C@@H]1NC(=O)NN=C1c1ccc(NCc2ccn[nH]2)c(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is OUNHRGKWZUBIMB-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15F3N6O/c1-8-13(23-24-14(25)21-8)9-2-3-12(11(6-9)15(16,17)18)19-7-10-4-5-20-22-10/h2-6,8,19H,7H2,1H3,(H,20,22)(H2,21,24,25)/t8-/m0/s1.
What are the key properties of (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
(5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 352.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-6-[4-(1H-pyrazol-5-ylmethylamino)-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 154663995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).