benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate

C27H23ClN6O2 — CID 46064148

IUPACbenzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1
InChIInChI=1S/C27H23ClN6O2/c28-22-12-6-4-10-20(22)24-30-31-25-21-11-5-7-13-23(21)29-26(34(24)25)32-14-16-33(17-15-32)27(35)36-18-19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyWCFTXNSBMVEARD-UHFFFAOYSA-N
MW498.97 g/mol
LogP5.06
Rot. Bonds4

About benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate

benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate (PubChem CID 46064148) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate
PubChem CID46064148
Molecular FormulaC27H23ClN6O2
Molecular Weight498.97 g/mol
Exact Mass498.16
IUPAC Namebenzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1
InChIInChI=1S/C27H23ClN6O2/c28-22-12-6-4-10-20(22)24-30-31-25-21-11-5-7-13-23(21)29-26(34(24)25)32-14-16-33(17-15-32)27(35)36-18-19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyWCFTXNSBMVEARD-UHFFFAOYSA-N
XLogP5.06
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate (CID 46064148) is benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1.
What is the InChIKey of benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate?
The InChIKey is WCFTXNSBMVEARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c28-22-12-6-4-10-20(22)24-30-31-25-21-11-5-7-13-23(21)29-26(34(24)25)32-14-16-33(17-15-32)27(35)36-18-19-8-2-1-3-9-19/h1-13H,14-18H2.
What are the key properties of benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate?
benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46064148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).