ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate

C22H21FN6O2 — CID 10295630

IUPACethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(-c4ccccc4F)nnn3c3ccccc23)CC1
InChIInChI=1S/C22H21FN6O2/c1-2-31-22(30)28-13-11-27(12-14-28)20-16-8-4-6-10-18(16)29-21(24-20)19(25-26-29)15-7-3-5-9-17(15)23/h3-10H,2,11-14H2,1H3
InChIKeyFOUCVXHZCNYPBO-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.36
Rot. Bonds3

About ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate

ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate (PubChem CID 10295630) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate
PubChem CID10295630
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Nameethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(-c4ccccc4F)nnn3c3ccccc23)CC1
InChIInChI=1S/C22H21FN6O2/c1-2-31-22(30)28-13-11-27(12-14-28)20-16-8-4-6-10-18(16)29-21(24-20)19(25-26-29)15-7-3-5-9-17(15)23/h3-10H,2,11-14H2,1H3
InChIKeyFOUCVXHZCNYPBO-UHFFFAOYSA-N
XLogP3.36
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate (CID 10295630) is ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3c(-c4ccccc4F)nnn3c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate?
The InChIKey is FOUCVXHZCNYPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-2-31-22(30)28-13-11-27(12-14-28)20-16-8-4-6-10-18(16)29-21(24-20)19(25-26-29)15-7-3-5-9-17(15)23/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-fluorophenyl)triazolo[1,5-a]quinazolin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10295630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).