1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H16N8OS — CID 2558423

IUPAC1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(Sc3nnnn3-c3ccccc3)nnc12
InChIInChI=1S/C19H16N8OS/c1-2-12-25-16(28)14-10-6-7-11-15(14)26-17(25)20-21-18(26)29-19-22-23-24-27(19)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyOTZZSVJRPLGUIM-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.58
Rot. Bonds5

About 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2558423) has the molecular formula C19H16N8OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2558423
Molecular FormulaC19H16N8OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(Sc3nnnn3-c3ccccc3)nnc12
InChIInChI=1S/C19H16N8OS/c1-2-12-25-16(28)14-10-6-7-11-15(14)26-17(25)20-21-18(26)29-19-22-23-24-27(19)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyOTZZSVJRPLGUIM-UHFFFAOYSA-N
XLogP2.58
TPSA95.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2558423) is 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(Sc3nnnn3-c3ccccc3)nnc12.
What is the InChIKey of 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OTZZSVJRPLGUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8OS/c1-2-12-25-16(28)14-10-6-7-11-15(14)26-17(25)20-21-18(26)29-19-22-23-24-27(19)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 404.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyltetrazol-5-yl)sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2558423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).