3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one

C19H19N5O4 — CID 171385492

IUPAC3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
SMILESCOc1cc2c(=O)n(CCn3nnc4ccccc43)cnc2c(OC)c1OC
InChIInChI=1S/C19H19N5O4/c1-26-15-10-12-16(18(28-3)17(15)27-2)20-11-23(19(12)25)8-9-24-14-7-5-4-6-13(14)21-22-24/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWHCOETJYROMTBF-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.87
Rot. Bonds6

About 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one

3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one (PubChem CID 171385492) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
PubChem CID171385492
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
SMILESCOc1cc2c(=O)n(CCn3nnc4ccccc43)cnc2c(OC)c1OC
InChIInChI=1S/C19H19N5O4/c1-26-15-10-12-16(18(28-3)17(15)27-2)20-11-23(19(12)25)8-9-24-14-7-5-4-6-13(14)21-22-24/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWHCOETJYROMTBF-UHFFFAOYSA-N
XLogP1.87
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-(4-hydroxyphenyl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171913415
3-(4-aminobutyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171910792
6,7,8-trimethoxy-3-(2-pyridin-3-ylethyl)quinazolin-4-one
CID 171916232
3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171910845
3-(3-imidazol-1-ylpropyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171388321
6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one
CID 171915041
6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
CID 171386238
4-(benzimidazol-1-yl)-6,7,8-trimethoxyquinazoline
CID 110435786
3-[3-(1H-imidazol-2-yl)propyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171912180
3-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171388425
6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one
CID 171389522
3-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 26835382

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one?
The IUPAC name of 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one (CID 171385492) is 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one.
What is the SMILES notation for 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one?
The canonical SMILES for 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one is COc1cc2c(=O)n(CCn3nnc4ccccc43)cnc2c(OC)c1OC.
What is the InChIKey of 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one?
The InChIKey is WHCOETJYROMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-26-15-10-12-16(18(28-3)17(15)27-2)20-11-23(19(12)25)8-9-24-14-7-5-4-6-13(14)21-22-24/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one?
3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one has a molecular weight of 381.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one is sourced from PubChem (CID 171385492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).