1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol

C21H17ClFN5O — CID 175790250

IUPAC1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
SMILESC#CC(C)(O)Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)c(F)cc23)c1
InChIInChI=1S/C21H17ClFN5O/c1-4-21(2,29)11-13-6-5-7-14(8-13)27(3)19-15-9-17(23)16(22)10-18(15)28-12-24-26-20(28)25-19/h1,5-10,12,29H,11H2,2-3H3
InChIKeyMKJWODSOCIHPGY-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.76
Rot. Bonds4

About 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol

1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 175790250) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID175790250
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
SMILESC#CC(C)(O)Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)c(F)cc23)c1
InChIInChI=1S/C21H17ClFN5O/c1-4-21(2,29)11-13-6-5-7-14(8-13)27(3)19-15-9-17(23)16(22)10-18(15)28-12-24-26-20(28)25-19/h1,5-10,12,29H,11H2,2-3H3
InChIKeyMKJWODSOCIHPGY-UHFFFAOYSA-N
XLogP3.76
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.76
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-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol (CID 175790250) is 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol is C#CC(C)(O)Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)c(F)cc23)c1.
What is the InChIKey of 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is MKJWODSOCIHPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-4-21(2,29)11-13-6-5-7-14(8-13)27(3)19-15-9-17(23)16(22)10-18(15)28-12-24-26-20(28)25-19/h1,5-10,12,29H,11H2,2-3H3.
What are the key properties of 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 409.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 175790250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).