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

C19H17FN6OS — CID 9491350

IUPAC3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H17FN6OS/c1-2-11-25-17(22-23-24-25)12-28-19-21-15-9-5-3-7-13(15)18(27)26(19)16-10-6-4-8-14(16)20/h3-10H,2,11-12H2,1H3
InChIKeyFQJXHSHOQAHLGJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.21
Rot. Bonds6

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

3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 9491350) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID9491350
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H17FN6OS/c1-2-11-25-17(22-23-24-25)12-28-19-21-15-9-5-3-7-13(15)18(27)26(19)16-10-6-4-8-14(16)20/h3-10H,2,11-12H2,1H3
InChIKeyFQJXHSHOQAHLGJ-UHFFFAOYSA-N
XLogP3.21
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 9491350) is 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is CCCn1nnnc1CSc1nc2ccccc2c(=O)n1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is FQJXHSHOQAHLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-2-11-25-17(22-23-24-25)12-28-19-21-15-9-5-3-7-13(15)18(27)26(19)16-10-6-4-8-14(16)20/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 396.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 9491350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).