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

C18H17N5O2 — CID 110879806

IUPAC1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CNc3cccc(CO)c3)nnc12
InChIInChI=1S/C18H17N5O2/c1-22-17(25)14-7-2-3-8-15(14)23-16(20-21-18(22)23)10-19-13-6-4-5-12(9-13)11-24/h2-9,19,24H,10-11H2,1H3
InChIKeyXFUYUQQGDQILLV-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.69
Rot. Bonds4

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

1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 110879806) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID110879806
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CNc3cccc(CO)c3)nnc12
InChIInChI=1S/C18H17N5O2/c1-22-17(25)14-7-2-3-8-15(14)23-16(20-21-18(22)23)10-19-13-6-4-5-12(9-13)11-24/h2-9,19,24H,10-11H2,1H3
InChIKeyXFUYUQQGDQILLV-UHFFFAOYSA-N
XLogP1.69
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

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-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 26642740
4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31418027
1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36586115
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
4-methyl-1-[[4-(2-oxopyrrolidin-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 26640236
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
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
1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 110879806) is 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CNc3cccc(CO)c3)nnc12.
What is the InChIKey of 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is XFUYUQQGDQILLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-22-17(25)14-7-2-3-8-15(14)23-16(20-21-18(22)23)10-19-13-6-4-5-12(9-13)11-24/h2-9,19,24H,10-11H2,1H3.
What are the key properties of 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 335.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 110879806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).