2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline

C21H13F3N2S — CID 155568122

IUPAC2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline
SMILESFC(F)(F)c1cccc(Sc2nc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C21H13F3N2S/c22-21(23,24)15-9-6-10-16(13-15)27-20-17-11-4-5-12-18(17)25-19(26-20)14-7-2-1-3-8-14/h1-13H
InChIKeyTXXAVMLDHQSZSZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP6.47
Rot. Bonds3

About 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline

2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline (PubChem CID 155568122) has the molecular formula C21H13F3N2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline.

Molecular Properties

Compound Name2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline
PubChem CID155568122
Molecular FormulaC21H13F3N2S
Molecular Weight382.41 g/mol
Exact Mass382.08
IUPAC Name2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline
SMILESFC(F)(F)c1cccc(Sc2nc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C21H13F3N2S/c22-21(23,24)15-9-6-10-16(13-15)27-20-17-11-4-5-12-18(17)25-19(26-20)14-7-2-1-3-8-14/h1-13H
InChIKeyTXXAVMLDHQSZSZ-UHFFFAOYSA-N
XLogP6.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline?
The IUPAC name of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline (CID 155568122) is 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline.
What is the SMILES notation for 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline?
The canonical SMILES for 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline is FC(F)(F)c1cccc(Sc2nc(-c3ccccc3)nc3ccccc23)c1.
What is the InChIKey of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline?
The InChIKey is TXXAVMLDHQSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2S/c22-21(23,24)15-9-6-10-16(13-15)27-20-17-11-4-5-12-18(17)25-19(26-20)14-7-2-1-3-8-14/h1-13H.
What are the key properties of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline?
2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline has a molecular weight of 382.41 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline is sourced from PubChem (CID 155568122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).