1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H23N5O — CID 60506304

IUPAC1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(Cc3ccccc3)C3CC3)n21
InChIInChI=1S/C22H23N5O/c1-15-8-11-19-18(12-15)21(28)25(2)22-24-23-20(27(19)22)14-26(17-9-10-17)13-16-6-4-3-5-7-16/h3-8,11-12,17H,9-10,13-14H2,1-2H3
InChIKeyNBOKWXRNBGVENW-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.05
Rot. Bonds5

About 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60506304) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60506304
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(Cc3ccccc3)C3CC3)n21
InChIInChI=1S/C22H23N5O/c1-15-8-11-19-18(12-15)21(28)25(2)22-24-23-20(27(19)22)14-26(17-9-10-17)13-16-6-4-3-5-7-16/h3-8,11-12,17H,9-10,13-14H2,1-2H3
InChIKeyNBOKWXRNBGVENW-UHFFFAOYSA-N
XLogP3.05
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60506304) is 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(Cc3ccccc3)C3CC3)n21.
What is the InChIKey of 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NBOKWXRNBGVENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15-8-11-19-18(12-15)21(28)25(2)22-24-23-20(27(19)22)14-26(17-9-10-17)13-16-6-4-3-5-7-16/h3-8,11-12,17H,9-10,13-14H2,1-2H3.
What are the key properties of 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 373.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60506304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).