3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one

C24H18ClN5O — CID 72735684

IUPAC3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)ccc2ncn1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C24H18ClN5O/c25-20-9-6-18(7-10-20)19-8-11-23-22(12-19)24(31)29(16-26-23)14-21-15-30(28-27-21)13-17-4-2-1-3-5-17/h1-12,15-16H,13-14H2
InChIKeyVNQCCEHWORJTSC-UHFFFAOYSA-N
MW427.90 g/mol
LogP4.41
Rot. Bonds5

About 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one

3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one (PubChem CID 72735684) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one
PubChem CID72735684
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC Name3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)ccc2ncn1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C24H18ClN5O/c25-20-9-6-18(7-10-20)19-8-11-23-22(12-19)24(31)29(16-26-23)14-21-15-30(28-27-21)13-17-4-2-1-3-5-17/h1-12,15-16H,13-14H2
InChIKeyVNQCCEHWORJTSC-UHFFFAOYSA-N
XLogP4.41
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-6-(1H-pyrazol-5-yl)quinazolin-4-one
CID 155594064
3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 72735142
6-(4-acetylpiperazin-1-yl)-3-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]quinazolin-4-one
CID 172635975
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
3-[(3-phenylphenyl)methyl]quinazolin-4-one
CID 121275766
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
2-[4-[(6-chloro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 24622682
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-chloroquinazolin-4-one
CID 38873237
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
6-chloro-3-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 38963071
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one
CID 9369350
N-(3-benzyl-4-oxoquinazolin-6-yl)-2-hydroxyacetamide
CID 25155077

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one?
The IUPAC name of 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one (CID 72735684) is 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one is O=c1c2cc(-c3ccc(Cl)cc3)ccc2ncn1Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one?
The InChIKey is VNQCCEHWORJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c25-20-9-6-18(7-10-20)19-8-11-23-22(12-19)24(31)29(16-26-23)14-21-15-30(28-27-21)13-17-4-2-1-3-5-17/h1-12,15-16H,13-14H2.
What are the key properties of 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one?
3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one has a molecular weight of 427.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 72735684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).