ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate

C22H22N6O2 — CID 2816169

IUPACethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12
InChIInChI=1S/C22H22N6O2/c1-2-30-22(29)19-21-23-20(17-10-6-7-11-18(17)28(21)25-24-19)27-14-12-26(13-15-27)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyZDSKHJDFGSYCHR-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.78
Rot. Bonds4

About ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816169) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816169
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Nameethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12
InChIInChI=1S/C22H22N6O2/c1-2-30-22(29)19-21-23-20(17-10-6-7-11-18(17)28(21)25-24-19)27-14-12-26(13-15-27)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyZDSKHJDFGSYCHR-UHFFFAOYSA-N
XLogP2.78
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate (CID 2816169) is ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12.
What is the InChIKey of ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is ZDSKHJDFGSYCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-30-22(29)19-21-23-20(17-10-6-7-11-18(17)28(21)25-24-19)27-14-12-26(13-15-27)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3.
What are the key properties of ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-phenylpiperazin-1-yl)triazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).