(6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H23BrN4OS — CID 137236894

IUPAC(6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2CC)C(=O)N1
InChIInChI=1S/C18H23BrN4OS/c1-3-5-6-7-10-25-18-21-17(24)16-13-11-12(19)8-9-14(13)20-15(4-2)23(16)22-18/h8-9,11,15H,3-7,10H2,1-2H3,(H,21,22,24)/t15-/m1/s1
InChIKeyYYIIGFVREACMKC-OAHLLOKOSA-N
MW423.38 g/mol
LogP2.94
Rot. Bonds6

About (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236894) has the molecular formula C18H23BrN4OS and a molecular weight of 423.38 g/mol. Its IUPAC name is (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236894
Molecular FormulaC18H23BrN4OS
Molecular Weight423.38 g/mol
Exact Mass422.08
IUPAC Name(6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2CC)C(=O)N1
InChIInChI=1S/C18H23BrN4OS/c1-3-5-6-7-10-25-18-21-17(24)16-13-11-12(19)8-9-14(13)20-15(4-2)23(16)22-18/h8-9,11,15H,3-7,10H2,1-2H3,(H,21,22,24)/t15-/m1/s1
InChIKeyYYIIGFVREACMKC-OAHLLOKOSA-N
XLogP2.94
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.94
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 (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236894) is (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2CC)C(=O)N1.
What is the InChIKey of (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YYIIGFVREACMKC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23BrN4OS/c1-3-5-6-7-10-25-18-21-17(24)16-13-11-12(19)8-9-14(13)20-15(4-2)23(16)22-18/h8-9,11,15H,3-7,10H2,1-2H3,(H,21,22,24)/t15-/m1/s1.
What are the key properties of (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 423.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-ethyl-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).