9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C16H16N4OS — CID 5202401

IUPAC9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C16H16N4OS/c1-22-11-7-5-10(6-8-11)15-14-12(3-2-4-13(14)21)19-16-17-9-18-20(15)16/h5-9,15H,2-4H2,1H3,(H,17,18,19)
InChIKeyIINZFOWWKCYDFS-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.02
Rot. Bonds2

About 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 5202401) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID5202401
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C16H16N4OS/c1-22-11-7-5-10(6-8-11)15-14-12(3-2-4-13(14)21)19-16-17-9-18-20(15)16/h5-9,15H,2-4H2,1H3,(H,17,18,19)
InChIKeyIINZFOWWKCYDFS-UHFFFAOYSA-N
XLogP3.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 5202401) is 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1.
What is the InChIKey of 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IINZFOWWKCYDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-22-11-7-5-10(6-8-11)15-14-12(3-2-4-13(14)21)19-16-17-9-18-20(15)16/h5-9,15H,2-4H2,1H3,(H,17,18,19).
What are the key properties of 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 312.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 5202401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).