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

C23H25N5O — CID 71540434

IUPAC3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
SMILESCc1cccc(N2C(n3cncn3)=Nc3ccccc3C2CC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H25N5O/c1-16-8-7-9-17(12-16)28-20(13-21(29)23(2,3)4)18-10-5-6-11-19(18)26-22(28)27-15-24-14-25-27/h5-12,14-15,20H,13H2,1-4H3
InChIKeyVSYIKTIAAVDIJP-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.69
Rot. Bonds3

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

3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one (PubChem CID 71540434) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
PubChem CID71540434
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
SMILESCc1cccc(N2C(n3cncn3)=Nc3ccccc3C2CC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H25N5O/c1-16-8-7-9-17(12-16)28-20(13-21(29)23(2,3)4)18-10-5-6-11-19(18)26-22(28)27-15-24-14-25-27/h5-12,14-15,20H,13H2,1-4H3
InChIKeyVSYIKTIAAVDIJP-UHFFFAOYSA-N
XLogP4.69
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
CID 71540433
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119630093
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid
CID 12993549
(4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one
CID 100993505
N-(1-amino-2-methylpropan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119524675
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632634
(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone
CID 172733001
2-[3-(1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 117291048
1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
CID 133389749

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one (CID 71540434) is 3,3-dimethyl-1-[3-(3-methylphenyl)-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-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one is Cc1cccc(N2C(n3cncn3)=Nc3ccccc3C2CC(=O)C(C)(C)C)c1.
What is the InChIKey of 3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
The InChIKey is VSYIKTIAAVDIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-8-7-9-17(12-16)28-20(13-21(29)23(2,3)4)18-10-5-6-11-19(18)26-22(28)27-15-24-14-25-27/h5-12,14-15,20H,13H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one?
3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one has a molecular weight of 387.49 g/mol, XLogP of 4.69, 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-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one is sourced from PubChem (CID 71540434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).