5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline

C22H15FN4S — CID 4087598

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESFc1ccc(CSc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C22H15FN4S/c23-17-12-10-15(11-13-17)14-28-22-24-19-9-5-4-8-18(19)21-25-20(26-27(21)22)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyKMQNJNKCNAWVSU-UHFFFAOYSA-N
MW386.46 g/mol
LogP5.38
Rot. Bonds4

About 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline

5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 4087598) has the molecular formula C22H15FN4S and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID4087598
Molecular FormulaC22H15FN4S
Molecular Weight386.46 g/mol
Exact Mass386.10
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESFc1ccc(CSc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C22H15FN4S/c23-17-12-10-15(11-13-17)14-28-22-24-19-9-5-4-8-18(19)21-25-20(26-27(21)22)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyKMQNJNKCNAWVSU-UHFFFAOYSA-N
XLogP5.38
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline (CID 4087598) is 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline is Fc1ccc(CSc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is KMQNJNKCNAWVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4S/c23-17-12-10-15(11-13-17)14-28-22-24-19-9-5-4-8-18(19)21-25-20(26-27(21)22)16-6-2-1-3-7-16/h1-13H,14H2.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline?
5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 386.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 4087598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).