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

C21H16ClN5O2 — CID 156536547

IUPAC3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol
SMILESCN(c1cccc(C#CC2(O)COC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H16ClN5O2/c1-26(16-4-2-3-14(9-16)7-8-21(28)11-29-12-21)19-17-6-5-15(22)10-18(17)27-13-23-25-20(27)24-19/h2-6,9-10,13,28H,11-12H2,1H3
InChIKeyLDDGSMFJPJWBCB-UHFFFAOYSA-N
MW405.85 g/mol
LogP2.81
Rot. Bonds2

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

3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol (PubChem CID 156536547) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol
PubChem CID156536547
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol
SMILESCN(c1cccc(C#CC2(O)COC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H16ClN5O2/c1-26(16-4-2-3-14(9-16)7-8-21(28)11-29-12-21)19-17-6-5-15(22)10-18(17)27-13-23-25-20(27)24-19/h2-6,9-10,13,28H,11-12H2,1H3
InChIKeyLDDGSMFJPJWBCB-UHFFFAOYSA-N
XLogP2.81
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol?
The IUPAC name of 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol (CID 156536547) is 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-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]oxetan-3-ol?
The canonical SMILES for 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol is CN(c1cccc(C#CC2(O)COC2)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]oxetan-3-ol?
The InChIKey is LDDGSMFJPJWBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c1-26(16-4-2-3-14(9-16)7-8-21(28)11-29-12-21)19-17-6-5-15(22)10-18(17)27-13-23-25-20(27)24-19/h2-6,9-10,13,28H,11-12H2,1H3.
What are the key properties of 3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol?
3-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]oxetan-3-ol has a molecular weight of 405.85 g/mol, XLogP of 2.81, 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]oxetan-3-ol is sourced from PubChem (CID 156536547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).