1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H19N5O — CID 135987820

IUPAC1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(-c4c[nH]c5ccccc45)nnc23)cc1
InChIInChI=1S/C25H19N5O/c1-16-10-12-17(13-11-16)15-29-24(31)19-7-3-5-9-22(19)30-23(27-28-25(29)30)20-14-26-21-8-4-2-6-18(20)21/h2-14,26H,15H2,1H3
InChIKeyGKXSZQZTFJTPOP-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.55
Rot. Bonds3

About 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 135987820) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID135987820
Molecular FormulaC25H19N5O
Molecular Weight405.46 g/mol
Exact Mass405.16
IUPAC Name1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(-c4c[nH]c5ccccc45)nnc23)cc1
InChIInChI=1S/C25H19N5O/c1-16-10-12-17(13-11-16)15-29-24(31)19-7-3-5-9-22(19)30-23(27-28-25(29)30)20-14-26-21-8-4-2-6-18(20)21/h2-14,26H,15H2,1H3
InChIKeyGKXSZQZTFJTPOP-UHFFFAOYSA-N
XLogP4.55
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 135987820) is 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4c[nH]c5ccccc45)nnc23)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is GKXSZQZTFJTPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O/c1-16-10-12-17(13-11-16)15-29-24(31)19-7-3-5-9-22(19)30-23(27-28-25(29)30)20-14-26-21-8-4-2-6-18(20)21/h2-14,26H,15H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 405.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 135987820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).