4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine

C20H18ClN5O — CID 46063286

IUPAC4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCOCC3)n12
InChIInChI=1S/C20H18ClN5O/c1-13-4-2-3-5-15(13)18-23-24-19-16-7-6-14(21)12-17(16)22-20(26(18)19)25-8-10-27-11-9-25/h2-7,12H,8-11H2,1H3
InChIKeyOYEQDEKNWQHFCV-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.74
Rot. Bonds2

About 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine

4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine (PubChem CID 46063286) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine.

Molecular Properties

Compound Name4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
PubChem CID46063286
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCOCC3)n12
InChIInChI=1S/C20H18ClN5O/c1-13-4-2-3-5-15(13)18-23-24-19-16-7-6-14(21)12-17(16)22-20(26(18)19)25-8-10-27-11-9-25/h2-7,12H,8-11H2,1H3
InChIKeyOYEQDEKNWQHFCV-UHFFFAOYSA-N
XLogP3.74
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The IUPAC name of 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine (CID 46063286) is 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine.
What is the SMILES notation for 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The canonical SMILES for 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine is Cc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCOCC3)n12.
What is the InChIKey of 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The InChIKey is OYEQDEKNWQHFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-13-4-2-3-5-15(13)18-23-24-19-16-7-6-14(21)12-17(16)22-20(26(18)19)25-8-10-27-11-9-25/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine has a molecular weight of 379.85 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine is sourced from PubChem (CID 46063286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).