(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate

C20H18N4O4 — CID 55731701

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)C=Cc3ccc(C)o3)n21
InChIInChI=1S/C20H18N4O4/c1-12-4-8-16-15(10-12)19(26)23(3)20-22-21-17(24(16)20)11-27-18(25)9-7-14-6-5-13(2)28-14/h4-10H,11H2,1-3H3
InChIKeySUVPTSGDBOGOHP-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.55
Rot. Bonds4

About (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 55731701) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID55731701
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)C=Cc3ccc(C)o3)n21
InChIInChI=1S/C20H18N4O4/c1-12-4-8-16-15(10-12)19(26)23(3)20-22-21-17(24(16)20)11-27-18(25)9-7-14-6-5-13(2)28-14/h4-10H,11H2,1-3H3
InChIKeySUVPTSGDBOGOHP-UHFFFAOYSA-N
XLogP2.55
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate (CID 55731701) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)C=Cc3ccc(C)o3)n21.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is SUVPTSGDBOGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-4-8-16-15(10-12)19(26)23(3)20-22-21-17(24(16)20)11-27-18(25)9-7-14-6-5-13(2)28-14/h4-10H,11H2,1-3H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 378.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55731701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).