4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C18H14F3N5O2 — CID 31418027

IUPAC4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CNc3ccc(OC(F)(F)F)cc3)nnc12
InChIInChI=1S/C18H14F3N5O2/c1-25-16(27)13-4-2-3-5-14(13)26-15(23-24-17(25)26)10-22-11-6-8-12(9-7-11)28-18(19,20)21/h2-9,22H,10H2,1H3
InChIKeyWXBZZICGBKQJLP-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.09
Rot. Bonds4

About 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 31418027) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID31418027
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CNc3ccc(OC(F)(F)F)cc3)nnc12
InChIInChI=1S/C18H14F3N5O2/c1-25-16(27)13-4-2-3-5-14(13)26-15(23-24-17(25)26)10-22-11-6-8-12(9-7-11)28-18(19,20)21/h2-9,22H,10H2,1H3
InChIKeyWXBZZICGBKQJLP-UHFFFAOYSA-N
XLogP3.09
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(4-ethylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17460472
methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate
CID 17447654
4-methyl-1-[[4-(2-oxopyrrolidin-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 26640236
1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879806
4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60542379
N-[4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]-2-morpholin-4-ylacetamide
CID 55511372
1-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30088915
2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide
CID 51226896
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate
CID 55731789
4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18158553
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55382365
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 31418027) is 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CNc3ccc(OC(F)(F)F)cc3)nnc12.
What is the InChIKey of 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WXBZZICGBKQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-25-16(27)13-4-2-3-5-14(13)26-15(23-24-17(25)26)10-22-11-6-8-12(9-7-11)28-18(19,20)21/h2-9,22H,10H2,1H3.
What are the key properties of 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 389.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 31418027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).