2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde

C26H22N4OS — CID 14905363

IUPAC2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde
SMILESO=Cc1cc2ccccc2n2c(=S)n(CN(Cc3ccccc3)Cc3ccccc3)nc12
InChIInChI=1S/C26H22N4OS/c31-18-23-15-22-13-7-8-14-24(22)30-25(23)27-29(26(30)32)19-28(16-20-9-3-1-4-10-20)17-21-11-5-2-6-12-21/h1-15,18H,16-17,19H2
InChIKeyMNDXHTSSDKYDJB-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.49
Rot. Bonds7

About 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde

2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde (PubChem CID 14905363) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde.

Molecular Properties

Compound Name2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde
PubChem CID14905363
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde
SMILESO=Cc1cc2ccccc2n2c(=S)n(CN(Cc3ccccc3)Cc3ccccc3)nc12
InChIInChI=1S/C26H22N4OS/c31-18-23-15-22-13-7-8-14-24(22)30-25(23)27-29(26(30)32)19-28(16-20-9-3-1-4-10-20)17-21-11-5-2-6-12-21/h1-15,18H,16-17,19H2
InChIKeyMNDXHTSSDKYDJB-UHFFFAOYSA-N
XLogP5.49
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde?
The IUPAC name of 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde (CID 14905363) is 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde.
What is the SMILES notation for 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde?
The canonical SMILES for 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde is O=Cc1cc2ccccc2n2c(=S)n(CN(Cc3ccccc3)Cc3ccccc3)nc12.
What is the InChIKey of 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde?
The InChIKey is MNDXHTSSDKYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c31-18-23-15-22-13-7-8-14-24(22)30-25(23)27-29(26(30)32)19-28(16-20-9-3-1-4-10-20)17-21-11-5-2-6-12-21/h1-15,18H,16-17,19H2.
What are the key properties of 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde?
2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde has a molecular weight of 438.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde is sourced from PubChem (CID 14905363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).