3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one

C19H17FN6OS — CID 24528082

IUPAC3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESCC(C)n1nnnc1SCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN6OS/c1-12(2)26-19(22-23-24-26)28-11-17-21-16-6-4-3-5-15(16)18(27)25(17)14-9-7-13(20)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyIAWLIEMRBYBKKO-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.38
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one

3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 24528082) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID24528082
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESCC(C)n1nnnc1SCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN6OS/c1-12(2)26-19(22-23-24-26)28-11-17-21-16-6-4-3-5-15(16)18(27)25(17)14-9-7-13(20)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyIAWLIEMRBYBKKO-UHFFFAOYSA-N
XLogP3.38
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (CID 24528082) is 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is CC(C)n1nnnc1SCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is IAWLIEMRBYBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-12(2)26-19(22-23-24-26)28-11-17-21-16-6-4-3-5-15(16)18(27)25(17)14-9-7-13(20)8-10-14/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 396.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 24528082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).