1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate

C18H14N6O3 — CID 135697682

IUPAC1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H14N6O3/c1-11(16-20-15-8-3-2-7-14(15)17(25)21-16)27-18(26)12-5-4-6-13(9-12)24-10-19-22-23-24/h2-11H,1H3,(H,20,21,25)
InChIKeyDJNFIOSSEPRDRS-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.82
Rot. Bonds4

About 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate

1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate (PubChem CID 135697682) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate
PubChem CID135697682
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H14N6O3/c1-11(16-20-15-8-3-2-7-14(15)17(25)21-16)27-18(26)12-5-4-6-13(9-12)24-10-19-22-23-24/h2-11H,1H3,(H,20,21,25)
InChIKeyDJNFIOSSEPRDRS-UHFFFAOYSA-N
XLogP1.82
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate?
The IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate (CID 135697682) is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2cnnn2)c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate?
The InChIKey is DJNFIOSSEPRDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-11(16-20-15-8-3-2-7-14(15)17(25)21-16)27-18(26)12-5-4-6-13(9-12)24-10-19-22-23-24/h2-11H,1H3,(H,20,21,25).
What are the key properties of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate?
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate has a molecular weight of 362.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 135697682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).