3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 154887533

IUPAC3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(C)C(=O)Nc2nc(C)n(C)n2)c2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c1-11-19-16(21-23(11)3)20-17(24)22(2)10-12-7-8-14(25-4)15-13(12)6-5-9-18-15;3-2(4,5)1(6)7/h5-9H,10H2,1-4H3,(H,20,21,24);(H,6,7)
InChIKeyPEZCBNGXRPLKGB-UHFFFAOYSA-N
MW454.41 g/mol
LogP2.98
Rot. Bonds4

About 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid

3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154887533) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid
PubChem CID154887533
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(C)C(=O)Nc2nc(C)n(C)n2)c2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c1-11-19-16(21-23(11)3)20-17(24)22(2)10-12-7-8-14(25-4)15-13(12)6-5-9-18-15;3-2(4,5)1(6)7/h5-9H,10H2,1-4H3,(H,20,21,24);(H,6,7)
InChIKeyPEZCBNGXRPLKGB-UHFFFAOYSA-N
XLogP2.98
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
CID 119058607
1-[(8-methoxyquinolin-5-yl)methyl]-1-methyl-3-[(2S)-2-methylbutyl]urea
CID 126435880
2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 77089417
3-(1-cyclohexylcyclopropyl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
CID 122568329
N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 74242827
2-[[8-(methoxymethoxy)quinolin-5-yl]methyl-methylamino]acetic acid
CID 68660527
N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 74242304
3-[(8-methoxyquinolin-5-yl)methyl-methylamino]-N-propan-2-ylpropanamide
CID 91828636
N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 70730340
N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-morpholin-2-ylacetamide
CID 77092764
(2R)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
CID 97156555
N-[(8-methoxyquinolin-5-yl)methyl]hydroxylamine
CID 117292523

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid (CID 154887533) is 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid is COc1ccc(CN(C)C(=O)Nc2nc(C)n(C)n2)c2cccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is PEZCBNGXRPLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c1-11-19-16(21-23(11)3)20-17(24)22(2)10-12-7-8-14(25-4)15-13(12)6-5-9-18-15;3-2(4,5)1(6)7/h5-9H,10H2,1-4H3,(H,20,21,24);(H,6,7).
What are the key properties of 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid?
3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).