ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate

C19H21N5O2 — CID 50800774

IUPACethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c3c(nc4nc(C)nn24)CCCC3)c1
InChIInChI=1S/C19H21N5O2/c1-3-26-18(25)13-7-6-8-14(11-13)21-17-15-9-4-5-10-16(15)22-19-20-12(2)23-24(17)19/h6-8,11,21H,3-5,9-10H2,1-2H3
InChIKeyFORIHHTWCAIUKQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.23
Rot. Bonds4

About ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate

ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate (PubChem CID 50800774) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate
PubChem CID50800774
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Nameethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c3c(nc4nc(C)nn24)CCCC3)c1
InChIInChI=1S/C19H21N5O2/c1-3-26-18(25)13-7-6-8-14(11-13)21-17-15-9-4-5-10-16(15)22-19-20-12(2)23-24(17)19/h6-8,11,21H,3-5,9-10H2,1-2H3
InChIKeyFORIHHTWCAIUKQ-UHFFFAOYSA-N
XLogP3.23
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate 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

11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800598
ethyl 3-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135888113
ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate
CID 20892436
ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
CID 13307424
N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800623
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
CID 67294184
ethyl 3-acetamidobenzoate
CID 700589
N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800702
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704037

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate (CID 50800774) is ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2c3c(nc4nc(C)nn24)CCCC3)c1.
What is the InChIKey of ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate?
The InChIKey is FORIHHTWCAIUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-26-18(25)13-7-6-8-14(11-13)21-17-15-9-4-5-10-16(15)22-19-20-12(2)23-24(17)19/h6-8,11,21H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate?
ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate has a molecular weight of 351.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate is sourced from PubChem (CID 50800774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).