3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol

C22H18ClN5O2 — CID 156536680

IUPAC3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol
SMILESCN(c1cccc(C#CC2(O)CCOC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H18ClN5O2/c1-27(17-4-2-3-15(11-17)7-8-22(29)9-10-30-13-22)20-18-6-5-16(23)12-19(18)28-14-24-26-21(28)25-20/h2-6,11-12,14,29H,9-10,13H2,1H3
InChIKeyUCTGOCWOAVCAPG-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.20
Rot. Bonds2

About 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol

3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol (PubChem CID 156536680) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol
PubChem CID156536680
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol
SMILESCN(c1cccc(C#CC2(O)CCOC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H18ClN5O2/c1-27(17-4-2-3-15(11-17)7-8-22(29)9-10-30-13-22)20-18-6-5-16(23)12-19(18)28-14-24-26-21(28)25-20/h2-6,11-12,14,29H,9-10,13H2,1H3
InChIKeyUCTGOCWOAVCAPG-UHFFFAOYSA-N
XLogP3.20
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol?
The IUPAC name of 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol (CID 156536680) is 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol.
What is the SMILES notation for 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol?
The canonical SMILES for 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol is CN(c1cccc(C#CC2(O)CCOC2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol?
The InChIKey is UCTGOCWOAVCAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-27(17-4-2-3-15(11-17)7-8-22(29)9-10-30-13-22)20-18-6-5-16(23)12-19(18)28-14-24-26-21(28)25-20/h2-6,11-12,14,29H,9-10,13H2,1H3.
What are the key properties of 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol?
3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol has a molecular weight of 419.87 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxolan-3-ol is sourced from PubChem (CID 156536680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).