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

C22H20ClN5O2 — CID 156557670

IUPAC4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol
SMILESCOCC(C)(O)C#Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)ccc23)c1
InChIInChI=1S/C22H20ClN5O2/c1-22(29,13-30-3)10-9-15-5-4-6-17(11-15)27(2)20-18-8-7-16(23)12-19(18)28-14-24-26-21(28)25-20/h4-8,11-12,14,29H,13H2,1-3H3
InChIKeyDDDYVNZKOGHKKS-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.45
Rot. Bonds4

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

4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol (PubChem CID 156557670) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol
PubChem CID156557670
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol
SMILESCOCC(C)(O)C#Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)ccc23)c1
InChIInChI=1S/C22H20ClN5O2/c1-22(29,13-30-3)10-9-15-5-4-6-17(11-15)27(2)20-18-8-7-16(23)12-19(18)28-14-24-26-21(28)25-20/h4-8,11-12,14,29H,13H2,1-3H3
InChIKeyDDDYVNZKOGHKKS-UHFFFAOYSA-N
XLogP3.45
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-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 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol (CID 156557670) is 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol is COCC(C)(O)C#Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)ccc23)c1.
What is the InChIKey of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol?
The InChIKey is DDDYVNZKOGHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-22(29,13-30-3)10-9-15-5-4-6-17(11-15)27(2)20-18-8-7-16(23)12-19(18)28-14-24-26-21(28)25-20/h4-8,11-12,14,29H,13H2,1-3H3.
What are the key properties of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol?
4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol has a molecular weight of 421.89 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 156557670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).