7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H17BrClN5O — CID 22609340

IUPAC7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(Br)ccc2n2c(N3CCCC3)nnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN5O/c21-14-5-8-17-16(11-14)18(28)26(12-13-3-6-15(22)7-4-13)20-24-23-19(27(17)20)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2
InChIKeyBURHCDIQSJCTBK-UHFFFAOYSA-N
MW458.75 g/mol
LogP4.11
Rot. Bonds3

About 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22609340) has the molecular formula C20H17BrClN5O and a molecular weight of 458.75 g/mol. Its IUPAC name is 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22609340
Molecular FormulaC20H17BrClN5O
Molecular Weight458.75 g/mol
Exact Mass457.03
IUPAC Name7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(Br)ccc2n2c(N3CCCC3)nnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN5O/c21-14-5-8-17-16(11-14)18(28)26(12-13-3-6-15(22)7-4-13)20-24-23-19(27(17)20)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2
InChIKeyBURHCDIQSJCTBK-UHFFFAOYSA-N
XLogP4.11
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.75
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22609340) is 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2cc(Br)ccc2n2c(N3CCCC3)nnc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BURHCDIQSJCTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O/c21-14-5-8-17-16(11-14)18(28)26(12-13-3-6-15(22)7-4-13)20-24-23-19(27(17)20)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2.
What are the key properties of 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 458.75 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22609340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).