4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H25N5O — CID 2527579

IUPAC4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CN3CCCC3)nnc12
InChIInChI=1S/C19H25N5O/c1-14(2)9-12-23-18(25)15-7-3-4-8-16(15)24-17(20-21-19(23)24)13-22-10-5-6-11-22/h3-4,7-8,14H,5-6,9-13H2,1-2H3
InChIKeyVPSLYRXXLBZBNE-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.69
Rot. Bonds5

About 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2527579) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2527579
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CN3CCCC3)nnc12
InChIInChI=1S/C19H25N5O/c1-14(2)9-12-23-18(25)15-7-3-4-8-16(15)24-17(20-21-19(23)24)13-22-10-5-6-11-22/h3-4,7-8,14H,5-6,9-13H2,1-2H3
InChIKeyVPSLYRXXLBZBNE-UHFFFAOYSA-N
XLogP2.69
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2527579) is 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCCC3)nnc12.
What is the InChIKey of 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VPSLYRXXLBZBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14(2)9-12-23-18(25)15-7-3-4-8-16(15)24-17(20-21-19(23)24)13-22-10-5-6-11-22/h3-4,7-8,14H,5-6,9-13H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 339.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2527579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).