10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C17H21BrN4OS — CID 136940697

IUPAC10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2CC)C(=O)N1
InChIInChI=1S/C17H21BrN4OS/c1-3-5-6-9-24-17-20-16(23)15-12-10-11(18)7-8-13(12)19-14(4-2)22(15)21-17/h7-8,10,14H,3-6,9H2,1-2H3,(H,20,21,23)
InChIKeyXAKGEQVXRCNHTR-UHFFFAOYSA-N
MW409.35 g/mol
LogP2.55
Rot. Bonds5

About 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940697) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940697
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC Name10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2CC)C(=O)N1
InChIInChI=1S/C17H21BrN4OS/c1-3-5-6-9-24-17-20-16(23)15-12-10-11(18)7-8-13(12)19-14(4-2)22(15)21-17/h7-8,10,14H,3-6,9H2,1-2H3,(H,20,21,23)
InChIKeyXAKGEQVXRCNHTR-UHFFFAOYSA-N
XLogP2.55
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940697) is 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2CC)C(=O)N1.
What is the InChIKey of 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XAKGEQVXRCNHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c1-3-5-6-9-24-17-20-16(23)15-12-10-11(18)7-8-13(12)19-14(4-2)22(15)21-17/h7-8,10,14H,3-6,9H2,1-2H3,(H,20,21,23).
What are the key properties of 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 409.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).