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

C20H19FN6OS — CID 24558822

IUPAC3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C20H19FN6OS/c1-3-10-26-18(23-24-25-26)12-29-20-22-17-7-5-4-6-15(17)19(28)27(20)14-9-8-13(2)16(21)11-14/h4-9,11H,3,10,12H2,1-2H3
InChIKeyYLZRBLOMVRJSTF-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.52
Rot. Bonds6

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

3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 24558822) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID24558822
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C20H19FN6OS/c1-3-10-26-18(23-24-25-26)12-29-20-22-17-7-5-4-6-15(17)19(28)27(20)14-9-8-13(2)16(21)11-14/h4-9,11H,3,10,12H2,1-2H3
InChIKeyYLZRBLOMVRJSTF-UHFFFAOYSA-N
XLogP3.52
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 24558822) is 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is CCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is YLZRBLOMVRJSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c1-3-10-26-18(23-24-25-26)12-29-20-22-17-7-5-4-6-15(17)19(28)27(20)14-9-8-13(2)16(21)11-14/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 410.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 24558822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).