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

C21H16ClF2N5O — CID 156536356

IUPAC4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
SMILESCN(c1cccc(C#CC(C)(O)C(F)F)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H16ClF2N5O/c1-21(30,19(23)24)9-8-13-4-3-5-15(10-13)28(2)18-16-7-6-14(22)11-17(16)29-12-25-27-20(29)26-18/h3-7,10-12,19,30H,1-2H3
InChIKeyBQRNJPBCNWTUTR-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.07
Rot. Bonds3

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

4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol (PubChem CID 156536356) has the molecular formula C21H16ClF2N5O and a molecular weight of 427.84 g/mol. Its IUPAC name is 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-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]-1,1-difluoro-2-methylbut-3-yn-2-ol
PubChem CID156536356
Molecular FormulaC21H16ClF2N5O
Molecular Weight427.84 g/mol
Exact Mass427.10
IUPAC Name4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
SMILESCN(c1cccc(C#CC(C)(O)C(F)F)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H16ClF2N5O/c1-21(30,19(23)24)9-8-13-4-3-5-15(10-13)28(2)18-16-7-6-14(22)11-17(16)29-12-25-27-20(29)26-18/h3-7,10-12,19,30H,1-2H3
InChIKeyBQRNJPBCNWTUTR-UHFFFAOYSA-N
XLogP4.07
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.07
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 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-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]-1,1-difluoro-2-methylbut-3-yn-2-ol (CID 156536356) is 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-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]-1,1-difluoro-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]-1,1-difluoro-2-methylbut-3-yn-2-ol is CN(c1cccc(C#CC(C)(O)C(F)F)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol?
The InChIKey is BQRNJPBCNWTUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O/c1-21(30,19(23)24)9-8-13-4-3-5-15(10-13)28(2)18-16-7-6-14(22)11-17(16)29-12-25-27-20(29)26-18/h3-7,10-12,19,30H,1-2H3.
What are the key properties of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol?
4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol has a molecular weight of 427.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1,1-difluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 156536356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).