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

C19H25N5O2 — CID 2608346

IUPAC4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CN3CCOCC3)nnc12
InChIInChI=1S/C19H25N5O2/c1-14(2)7-8-23-18(25)15-5-3-4-6-16(15)24-17(20-21-19(23)24)13-22-9-11-26-12-10-22/h3-6,14H,7-13H2,1-2H3
InChIKeyQTHLOYGCFHYHNU-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.92
Rot. Bonds5

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

4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2608346) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2608346
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CN3CCOCC3)nnc12
InChIInChI=1S/C19H25N5O2/c1-14(2)7-8-23-18(25)15-5-3-4-6-16(15)24-17(20-21-19(23)24)13-22-9-11-26-12-10-22/h3-6,14H,7-13H2,1-2H3
InChIKeyQTHLOYGCFHYHNU-UHFFFAOYSA-N
XLogP1.92
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2608346) is 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCOCC3)nnc12.
What is the InChIKey of 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QTHLOYGCFHYHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-14(2)7-8-23-18(25)15-5-3-4-6-16(15)24-17(20-21-19(23)24)13-22-9-11-26-12-10-22/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 355.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2608346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).