3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one

C22H23N5O — CID 71540433

IUPAC3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
SMILESCC(C)(C)C(=O)CC1c2ccccc2N=C(n2cncn2)N1c1ccccc1
InChIInChI=1S/C22H23N5O/c1-22(2,3)20(28)13-19-17-11-7-8-12-18(17)25-21(26-15-23-14-24-26)27(19)16-9-5-4-6-10-16/h4-12,14-15,19H,13H2,1-3H3
InChIKeyQVRONIKLCZDDLD-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.38
Rot. Bonds3

About 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one

3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one (PubChem CID 71540433) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
PubChem CID71540433
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
SMILESCC(C)(C)C(=O)CC1c2ccccc2N=C(n2cncn2)N1c1ccccc1
InChIInChI=1S/C22H23N5O/c1-22(2,3)20(28)13-19-17-11-7-8-12-18(17)25-21(26-15-23-14-24-26)27(19)16-9-5-4-6-10-16/h4-12,14-15,19H,13H2,1-3H3
InChIKeyQVRONIKLCZDDLD-UHFFFAOYSA-N
XLogP4.38
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one (CID 71540433) is 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one is CC(C)(C)C(=O)CC1c2ccccc2N=C(n2cncn2)N1c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
The InChIKey is QVRONIKLCZDDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-22(2,3)20(28)13-19-17-11-7-8-12-18(17)25-21(26-15-23-14-24-26)27(19)16-9-5-4-6-10-16/h4-12,14-15,19H,13H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one has a molecular weight of 373.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one is sourced from PubChem (CID 71540433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).