6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one

C20H12ClN5OS — CID 71912917

IUPAC6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1cccs1
InChIInChI=1S/C20H12ClN5OS/c21-12-7-9-13(10-8-12)22-20-23-15-5-2-1-4-14(15)18-24-19(27)17(25-26(18)20)16-6-3-11-28-16/h1-11H,(H,22,23)
InChIKeyGUGZCVLNLKGQML-UHFFFAOYSA-N
MW405.87 g/mol
LogP4.76
Rot. Bonds3

About 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one

6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 71912917) has the molecular formula C20H12ClN5OS and a molecular weight of 405.87 g/mol. Its IUPAC name is 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID71912917
Molecular FormulaC20H12ClN5OS
Molecular Weight405.87 g/mol
Exact Mass405.05
IUPAC Name6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1cccs1
InChIInChI=1S/C20H12ClN5OS/c21-12-7-9-13(10-8-12)22-20-23-15-5-2-1-4-14(15)18-24-19(27)17(25-26(18)20)16-6-3-11-28-16/h1-11H,(H,22,23)
InChIKeyGUGZCVLNLKGQML-UHFFFAOYSA-N
XLogP4.76
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 71912917) is 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one is O=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1cccs1.
What is the InChIKey of 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is GUGZCVLNLKGQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5OS/c21-12-7-9-13(10-8-12)22-20-23-15-5-2-1-4-14(15)18-24-19(27)17(25-26(18)20)16-6-3-11-28-16/h1-11H,(H,22,23).
What are the key properties of 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 405.87 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 71912917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).