1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H16BrN5OS — CID 47552113

IUPAC1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(Cc1csc(Br)c1)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C17H16BrN5OS/c1-21(8-11-7-14(18)25-10-11)9-15-19-20-17-22(2)16(24)12-5-3-4-6-13(12)23(15)17/h3-7,10H,8-9H2,1-2H3
InChIKeyUKUUJYSXQPRLKY-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.04
Rot. Bonds4

About 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 47552113) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID47552113
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(Cc1csc(Br)c1)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C17H16BrN5OS/c1-21(8-11-7-14(18)25-10-11)9-15-19-20-17-22(2)16(24)12-5-3-4-6-13(12)23(15)17/h3-7,10H,8-9H2,1-2H3
InChIKeyUKUUJYSXQPRLKY-UHFFFAOYSA-N
XLogP3.04
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 47552113) is 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CN(Cc1csc(Br)c1)Cc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UKUUJYSXQPRLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c1-21(8-11-7-14(18)25-10-11)9-15-19-20-17-22(2)16(24)12-5-3-4-6-13(12)23(15)17/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 418.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 47552113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).