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

C21H17ClFN5O — CID 156536374

IUPAC(2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
SMILESCN(c1cccc(C#C[C@](C)(O)CF)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H17ClFN5O/c1-21(29,12-23)9-8-14-4-3-5-16(10-14)27(2)19-17-7-6-15(22)11-18(17)28-13-24-26-20(28)25-19/h3-7,10-11,13,29H,12H2,1-2H3/t21-/m0/s1
InChIKeyUAIYPPGPHOYKLU-NRFANRHFSA-N
MW409.85 g/mol
LogP3.77
Rot. Bonds3

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

(2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol (PubChem CID 156536374) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
PubChem CID156536374
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name(2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
SMILESCN(c1cccc(C#C[C@](C)(O)CF)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H17ClFN5O/c1-21(29,12-23)9-8-14-4-3-5-16(10-14)27(2)19-17-7-6-15(22)11-18(17)28-13-24-26-20(28)25-19/h3-7,10-11,13,29H,12H2,1-2H3/t21-/m0/s1
InChIKeyUAIYPPGPHOYKLU-NRFANRHFSA-N
XLogP3.77
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.77
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 (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
The IUPAC name of (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol (CID 156536374) is (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol.
What is the SMILES notation for (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
The canonical SMILES for (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol is CN(c1cccc(C#C[C@](C)(O)CF)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
The InChIKey is UAIYPPGPHOYKLU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-21(29,12-23)9-8-14-4-3-5-16(10-14)27(2)19-17-7-6-15(22)11-18(17)28-13-24-26-20(28)25-19/h3-7,10-11,13,29H,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
(2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol has a molecular weight of 409.85 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 156536374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).