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

C23H20ClN5O — CID 156556886

IUPAC1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol
SMILESCN(c1cccc(C#CC2(O)CCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H20ClN5O/c1-28(18-6-4-5-16(13-18)9-12-23(30)10-2-3-11-23)21-19-8-7-17(24)14-20(19)29-15-25-27-22(29)26-21/h4-8,13-15,30H,2-3,10-11H2,1H3
InChIKeyNZLSYDIODHTVFJ-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.36
Rot. Bonds2

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

1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol (PubChem CID 156556886) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol
PubChem CID156556886
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol
SMILESCN(c1cccc(C#CC2(O)CCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H20ClN5O/c1-28(18-6-4-5-16(13-18)9-12-23(30)10-2-3-11-23)21-19-8-7-17(24)14-20(19)29-15-25-27-22(29)26-21/h4-8,13-15,30H,2-3,10-11H2,1H3
InChIKeyNZLSYDIODHTVFJ-UHFFFAOYSA-N
XLogP4.36
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol (CID 156556886) is 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol is CN(c1cccc(C#CC2(O)CCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol?
The InChIKey is NZLSYDIODHTVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-28(18-6-4-5-16(13-18)9-12-23(30)10-2-3-11-23)21-19-8-7-17(24)14-20(19)29-15-25-27-22(29)26-21/h4-8,13-15,30H,2-3,10-11H2,1H3.
What are the key properties of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol?
1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol has a molecular weight of 417.90 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 156556886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).