4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

C22H24N4O2 — CID 53058662

IUPAC4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCc1cccc(Cn2nc3n(CCC(C)C)c(=O)c4ccccc4n3c2=O)c1
InChIInChI=1S/C22H24N4O2/c1-15(2)11-12-24-20(27)18-9-4-5-10-19(18)26-21(24)23-25(22(26)28)14-17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyBRWGMXAUAAOALA-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.21
Rot. Bonds5

About 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 53058662) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
PubChem CID53058662
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCc1cccc(Cn2nc3n(CCC(C)C)c(=O)c4ccccc4n3c2=O)c1
InChIInChI=1S/C22H24N4O2/c1-15(2)11-12-24-20(27)18-9-4-5-10-19(18)26-21(24)23-25(22(26)28)14-17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyBRWGMXAUAAOALA-UHFFFAOYSA-N
XLogP3.21
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The IUPAC name of 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 53058662) is 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The canonical SMILES for 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is Cc1cccc(Cn2nc3n(CCC(C)C)c(=O)c4ccccc4n3c2=O)c1.
What is the InChIKey of 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The InChIKey is BRWGMXAUAAOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(2)11-12-24-20(27)18-9-4-5-10-19(18)26-21(24)23-25(22(26)28)14-17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3.
What are the key properties of 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 376.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 53058662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).