6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H24N4O2S — CID 136939793

IUPAC6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCOc1ccc2ccccc2c1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C25H24N4O2S/c1-3-4-15-31-20-14-13-16-9-5-6-10-17(16)21(20)23-26-19-12-8-7-11-18(19)22-24(30)27-25(32-2)28-29(22)23/h5-14,23H,3-4,15H2,1-2H3,(H,27,28,30)
InChIKeyQUBVGFUSDFARMP-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.52
Rot. Bonds5

About 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939793) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939793
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCOc1ccc2ccccc2c1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C25H24N4O2S/c1-3-4-15-31-20-14-13-16-9-5-6-10-17(16)21(20)23-26-19-12-8-7-11-18(19)22-24(30)27-25(32-2)28-29(22)23/h5-14,23H,3-4,15H2,1-2H3,(H,27,28,30)
InChIKeyQUBVGFUSDFARMP-UHFFFAOYSA-N
XLogP3.52
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.52
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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Related Compounds

3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939294
(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235534
(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236066
3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940919
(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236376
(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236239
(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235703
(6R)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235704
3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939113
(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235664
(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237606
6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940852

Frequently Asked Questions

What is the IUPAC name of 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939793) is 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCOc1ccc2ccccc2c1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21.
What is the InChIKey of 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QUBVGFUSDFARMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-3-4-15-31-20-14-13-16-9-5-6-10-17(16)21(20)23-26-19-12-8-7-11-18(19)22-24(30)27-25(32-2)28-29(22)23/h5-14,23H,3-4,15H2,1-2H3,(H,27,28,30).
What are the key properties of 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 444.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).