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

C18H15F2N5O2 — CID 36586115

IUPAC1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CNc3ccc(OC(F)F)cc3)nnc12
InChIInChI=1S/C18H15F2N5O2/c1-24-16(26)13-4-2-3-5-14(13)25-15(22-23-18(24)25)10-21-11-6-8-12(9-7-11)27-17(19)20/h2-9,17,21H,10H2,1H3
InChIKeyREZMYIMOLXBDQW-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.79
Rot. Bonds5

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

1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 36586115) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID36586115
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CNc3ccc(OC(F)F)cc3)nnc12
InChIInChI=1S/C18H15F2N5O2/c1-24-16(26)13-4-2-3-5-14(13)25-15(22-23-18(24)25)10-21-11-6-8-12(9-7-11)27-17(19)20/h2-9,17,21H,10H2,1H3
InChIKeyREZMYIMOLXBDQW-UHFFFAOYSA-N
XLogP2.79
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31418027
1-[(4-ethylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17460472
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-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 26642740
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
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide
CID 51226896
1-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30088915
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27059700
4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42892255

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 36586115) is 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CNc3ccc(OC(F)F)cc3)nnc12.
What is the InChIKey of 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is REZMYIMOLXBDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c1-24-16(26)13-4-2-3-5-14(13)25-15(22-23-18(24)25)10-21-11-6-8-12(9-7-11)27-17(19)20/h2-9,17,21H,10H2,1H3.
What are the key properties of 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 371.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 36586115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).