3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one

C24H17F3N6OS2 — CID 163203861

IUPAC3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCSc2nnnn2-c2ccc(F)c(F)c2F)n1-c1ccccc1
InChIInChI=1S/C24H17F3N6OS2/c25-17-11-12-19(21(27)20(17)26)33-24(29-30-31-33)36-14-6-13-35-23-28-18-10-5-4-9-16(18)22(34)32(23)15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2
InChIKeyPMVYEYOAGJJUND-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.05
Rot. Bonds8

About 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one

3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one (PubChem CID 163203861) has the molecular formula C24H17F3N6OS2 and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one
PubChem CID163203861
Molecular FormulaC24H17F3N6OS2
Molecular Weight526.57 g/mol
Exact Mass526.09
IUPAC Name3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCSc2nnnn2-c2ccc(F)c(F)c2F)n1-c1ccccc1
InChIInChI=1S/C24H17F3N6OS2/c25-17-11-12-19(21(27)20(17)26)33-24(29-30-31-33)36-14-6-13-35-23-28-18-10-5-4-9-16(18)22(34)32(23)15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2
InChIKeyPMVYEYOAGJJUND-UHFFFAOYSA-N
XLogP5.05
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one (CID 163203861) is 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCCCSc2nnnn2-c2ccc(F)c(F)c2F)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one?
The InChIKey is PMVYEYOAGJJUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6OS2/c25-17-11-12-19(21(27)20(17)26)33-24(29-30-31-33)36-14-6-13-35-23-28-18-10-5-4-9-16(18)22(34)32(23)15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2.
What are the key properties of 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one?
3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one has a molecular weight of 526.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]sulfanylpropylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 163203861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).