6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one

C17H12BrN5O — CID 46457990

IUPAC6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H12BrN5O/c18-12-6-7-16-15(8-12)17(24)22(11-19-16)10-13-9-20-23(21-13)14-4-2-1-3-5-14/h1-9,11H,10H2
InChIKeyJSILMJXGBMLSKV-UHFFFAOYSA-N
MW382.22 g/mol
LogP2.79
Rot. Bonds3

About 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one

6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one (PubChem CID 46457990) has the molecular formula C17H12BrN5O and a molecular weight of 382.22 g/mol. Its IUPAC name is 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one
PubChem CID46457990
Molecular FormulaC17H12BrN5O
Molecular Weight382.22 g/mol
Exact Mass381.02
IUPAC Name6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H12BrN5O/c18-12-6-7-16-15(8-12)17(24)22(11-19-16)10-13-9-20-23(21-13)14-4-2-1-3-5-14/h1-9,11H,10H2
InChIKeyJSILMJXGBMLSKV-UHFFFAOYSA-N
XLogP2.79
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 7488391
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one
CID 7488417
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
2-[2-(6-bromo-4-oxoquinazolin-3-yl)ethyl]isoindole-1,3-dione
CID 7886495
N-[4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 16611468
6-bromo-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CID 25307974
3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
CID 62055159
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
6-bromo-3-[(5-chlorothiophen-2-yl)methyl]quinazolin-4-one
CID 47112822
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 55718262

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one (CID 46457990) is 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one is O=c1c2cc(Br)ccc2ncn1Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is JSILMJXGBMLSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O/c18-12-6-7-16-15(8-12)17(24)22(11-19-16)10-13-9-20-23(21-13)14-4-2-1-3-5-14/h1-9,11H,10H2.
What are the key properties of 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one?
6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 382.22 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 46457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).