(2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one

C20H19N5O — CID 25346849

IUPAC(2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)N[C@H]1/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N5O/c1-24-18-10-6-5-9-17(18)20(26)21-19(24)12-11-16-14-25(23-22-16)13-15-7-3-2-4-8-15/h2-12,14,19H,13H2,1H3,(H,21,26)/b12-11+/t19-/m1/s1
InChIKeyCHLDBJHABNHAMM-TZZQJPOUSA-N
MW345.41 g/mol
LogP2.55
Rot. Bonds4

About (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one

(2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one (PubChem CID 25346849) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one
PubChem CID25346849
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name(2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)N[C@H]1/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N5O/c1-24-18-10-6-5-9-17(18)20(26)21-19(24)12-11-16-14-25(23-22-16)13-15-7-3-2-4-8-15/h2-12,14,19H,13H2,1H3,(H,21,26)/b12-11+/t19-/m1/s1
InChIKeyCHLDBJHABNHAMM-TZZQJPOUSA-N
XLogP2.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one (CID 25346849) is (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one is CN1c2ccccc2C(=O)N[C@H]1/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
The InChIKey is CHLDBJHABNHAMM-TZZQJPOUSA-N. The full InChI is InChI=1S/C20H19N5O/c1-24-18-10-6-5-9-17(18)20(26)21-19(24)12-11-16-14-25(23-22-16)13-15-7-3-2-4-8-15/h2-12,14,19H,13H2,1H3,(H,21,26)/b12-11+/t19-/m1/s1.
What are the key properties of (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
(2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one has a molecular weight of 345.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 25346849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).