3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H20N4OS2 — CID 136938929

IUPAC3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cccs2)C(=O)N1
InChIInChI=1S/C19H20N4OS2/c1-2-3-6-11-26-19-21-18(24)16-13-8-4-5-9-14(13)20-17(23(16)22-19)15-10-7-12-25-15/h4-5,7-10,12,17H,2-3,6,11H2,1H3,(H,21,22,24)
InChIKeyJRGPKELCUFHSCL-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.81
Rot. Bonds5

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

3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938929) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938929
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cccs2)C(=O)N1
InChIInChI=1S/C19H20N4OS2/c1-2-3-6-11-26-19-21-18(24)16-13-8-4-5-9-14(13)20-17(23(16)22-19)15-10-7-12-25-15/h4-5,7-10,12,17H,2-3,6,11H2,1H3,(H,21,22,24)
InChIKeyJRGPKELCUFHSCL-UHFFFAOYSA-N
XLogP2.81
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938929) is 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2c2cccs2)C(=O)N1.
What is the InChIKey of 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JRGPKELCUFHSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-2-3-6-11-26-19-21-18(24)16-13-8-4-5-9-14(13)20-17(23(16)22-19)15-10-7-12-25-15/h4-5,7-10,12,17H,2-3,6,11H2,1H3,(H,21,22,24).
What are the key properties of 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 384.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).