4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine

C20H18ClN5S — CID 20874546

IUPAC4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine
SMILESCc1cccc(-c2nnn3c2nc(N2CCSCC2)c2cc(Cl)ccc23)c1
InChIInChI=1S/C20H18ClN5S/c1-13-3-2-4-14(11-13)18-20-22-19(25-7-9-27-10-8-25)16-12-15(21)5-6-17(16)26(20)24-23-18/h2-6,11-12H,7-10H2,1H3
InChIKeyIKJTYKOFRFQEKI-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.46
Rot. Bonds2

About 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine

4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine (PubChem CID 20874546) has the molecular formula C20H18ClN5S and a molecular weight of 395.92 g/mol. Its IUPAC name is 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine.

Molecular Properties

Compound Name4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine
PubChem CID20874546
Molecular FormulaC20H18ClN5S
Molecular Weight395.92 g/mol
Exact Mass395.10
IUPAC Name4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine
SMILESCc1cccc(-c2nnn3c2nc(N2CCSCC2)c2cc(Cl)ccc23)c1
InChIInChI=1S/C20H18ClN5S/c1-13-3-2-4-14(11-13)18-20-22-19(25-7-9-27-10-8-25)16-12-15(21)5-6-17(16)26(20)24-23-18/h2-6,11-12H,7-10H2,1H3
InChIKeyIKJTYKOFRFQEKI-UHFFFAOYSA-N
XLogP4.46
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine?
The IUPAC name of 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine (CID 20874546) is 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine.
What is the SMILES notation for 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine?
The canonical SMILES for 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine is Cc1cccc(-c2nnn3c2nc(N2CCSCC2)c2cc(Cl)ccc23)c1.
What is the InChIKey of 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine?
The InChIKey is IKJTYKOFRFQEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5S/c1-13-3-2-4-14(11-13)18-20-22-19(25-7-9-27-10-8-25)16-12-15(21)5-6-17(16)26(20)24-23-18/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine?
4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine has a molecular weight of 395.92 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-3-(3-methylphenyl)triazolo[1,5-a]quinazolin-5-yl]thiomorpholine is sourced from PubChem (CID 20874546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).