2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one

C25H21BrN6OS2 — CID 163203855

IUPAC2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCSc2nnnn2Cc2ccccc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN6OS2/c26-19-11-13-20(14-12-19)32-23(33)21-9-4-5-10-22(21)27-24(32)34-15-6-16-35-25-28-29-30-31(25)17-18-7-2-1-3-8-18/h1-5,7-14H,6,15-17H2
InChIKeyGTNUVOYVCQRYTK-UHFFFAOYSA-N
MW565.52 g/mol
LogP5.46
Rot. Bonds9

About 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one

2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one (PubChem CID 163203855) has the molecular formula C25H21BrN6OS2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one
PubChem CID163203855
Molecular FormulaC25H21BrN6OS2
Molecular Weight565.52 g/mol
Exact Mass564.04
IUPAC Name2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCSc2nnnn2Cc2ccccc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN6OS2/c26-19-11-13-20(14-12-19)32-23(33)21-9-4-5-10-22(21)27-24(32)34-15-6-16-35-25-28-29-30-31(25)17-18-7-2-1-3-8-18/h1-5,7-14H,6,15-17H2
InChIKeyGTNUVOYVCQRYTK-UHFFFAOYSA-N
XLogP5.46
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one?
The IUPAC name of 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one (CID 163203855) is 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one?
The canonical SMILES for 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one is O=c1c2ccccc2nc(SCCCSc2nnnn2Cc2ccccc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one?
The InChIKey is GTNUVOYVCQRYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6OS2/c26-19-11-13-20(14-12-19)32-23(33)21-9-4-5-10-22(21)27-24(32)34-15-6-16-35-25-28-29-30-31(25)17-18-7-2-1-3-8-18/h1-5,7-14H,6,15-17H2.
What are the key properties of 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one?
2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one has a molecular weight of 565.52 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-(4-bromophenyl)quinazolin-4-one is sourced from PubChem (CID 163203855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).