2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

C21H21FN6OS — CID 24558796

IUPAC2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCCCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C21H21FN6OS/c1-3-4-11-27-19(24-25-26-27)13-30-21-23-18-8-6-5-7-16(18)20(29)28(21)15-10-9-14(2)17(22)12-15/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyGJVIBNJHOISMME-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.91
Rot. Bonds7

About 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (PubChem CID 24558796) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
PubChem CID24558796
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCCCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C21H21FN6OS/c1-3-4-11-27-19(24-25-26-27)13-30-21-23-18-8-6-5-7-16(18)20(29)28(21)15-10-9-14(2)17(22)12-15/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyGJVIBNJHOISMME-UHFFFAOYSA-N
XLogP3.91
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (CID 24558796) is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is CCCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1.
What is the InChIKey of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The InChIKey is GJVIBNJHOISMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c1-3-4-11-27-19(24-25-26-27)13-30-21-23-18-8-6-5-7-16(18)20(29)28(21)15-10-9-14(2)17(22)12-15/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one has a molecular weight of 424.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 24558796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).