3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H23N5OS — CID 136938825

IUPAC3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccccn2)C(=O)N1
InChIInChI=1S/C21H23N5OS/c1-2-3-4-9-14-28-21-24-20(27)18-15-10-5-6-11-16(15)23-19(26(18)25-21)17-12-7-8-13-22-17/h5-8,10-13,19H,2-4,9,14H2,1H3,(H,24,25,27)
InChIKeyPHYQIRDFONUYII-UHFFFAOYSA-N
MW393.52 g/mol
LogP2.54
Rot. Bonds6

About 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938825) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938825
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccccn2)C(=O)N1
InChIInChI=1S/C21H23N5OS/c1-2-3-4-9-14-28-21-24-20(27)18-15-10-5-6-11-16(15)23-19(26(18)25-21)17-12-7-8-13-22-17/h5-8,10-13,19H,2-4,9,14H2,1H3,(H,24,25,27)
InChIKeyPHYQIRDFONUYII-UHFFFAOYSA-N
XLogP2.54
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Pyridin-2-Yl-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol
CID 135418937
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
2-Pyridin-2-yl-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136219280
5-ethyl-6-methyl-2-((pyridin-2-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135472843
N-(4-Acetyl-5-(pyridin-2-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide
CID 3154245
2-cyclohexylsulfanyl-4-(2-pyridylmethyl)-1H-pyrimidin-6-one
CID 135511212
4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135561401
6-ethyl-2-((pyridin-2-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561575
5,6-dimethyl-2-[(2-pyridyl)methylthio]-4(3H)-pyrimidinone
CID 135561836
1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 136137731
3-[(2-Fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939531
3-[(2-Fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939532

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938825) is 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccccn2)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PHYQIRDFONUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-2-3-4-9-14-28-21-24-20(27)18-15-10-5-6-11-16(15)23-19(26(18)25-21)17-12-7-8-13-22-17/h5-8,10-13,19H,2-4,9,14H2,1H3,(H,24,25,27).
What are the key properties of 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 393.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).