1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H27N5O — CID 2568195

IUPAC1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CN(C)Cc3ccccc3)nnc12
InChIInChI=1S/C23H27N5O/c1-17(2)13-14-27-22(29)19-11-7-8-12-20(19)28-21(24-25-23(27)28)16-26(3)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3
InChIKeyPAYAVDPLDZLEEE-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.72
Rot. Bonds7

About 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2568195) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2568195
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CN(C)Cc3ccccc3)nnc12
InChIInChI=1S/C23H27N5O/c1-17(2)13-14-27-22(29)19-11-7-8-12-20(19)28-21(24-25-23(27)28)16-26(3)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3
InChIKeyPAYAVDPLDZLEEE-UHFFFAOYSA-N
XLogP3.72
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2568195) is 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(CN(C)Cc3ccccc3)nnc12.
What is the InChIKey of 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PAYAVDPLDZLEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17(2)13-14-27-22(29)19-11-7-8-12-20(19)28-21(24-25-23(27)28)16-26(3)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 389.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2568195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).