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

C20H19FN6OS — CID 8883877

IUPAC3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H19FN6OS/c1-2-11-27-18(23-24-25-27)13-29-20-22-17-6-4-3-5-16(17)19(28)26(20)12-14-7-9-15(21)10-8-14/h3-10H,2,11-13H2,1H3
InChIKeyJJXZYIRKCGYCHW-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.27
Rot. Bonds7

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

3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 8883877) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID8883877
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H19FN6OS/c1-2-11-27-18(23-24-25-27)13-29-20-22-17-6-4-3-5-16(17)19(28)26(20)12-14-7-9-15(21)10-8-14/h3-10H,2,11-13H2,1H3
InChIKeyJJXZYIRKCGYCHW-UHFFFAOYSA-N
XLogP3.27
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 8883877) is 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is CCCn1nnnc1CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is JJXZYIRKCGYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c1-2-11-27-18(23-24-25-27)13-29-20-22-17-6-4-3-5-16(17)19(28)26(20)12-14-7-9-15(21)10-8-14/h3-10H,2,11-13H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 410.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 8883877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).