3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H24N4O2S — CID 136940870

IUPAC3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2ccccc2OCC)C(=O)N1
InChIInChI=1S/C22H24N4O2S/c1-3-5-14-29-22-24-21(27)19-15-10-6-8-12-17(15)23-20(26(19)25-22)16-11-7-9-13-18(16)28-4-2/h6-13,20H,3-5,14H2,1-2H3,(H,24,25,27)
InChIKeyJJGYTCNVFJQYEZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.76
Rot. Bonds6

About 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940870) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940870
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2ccccc2OCC)C(=O)N1
InChIInChI=1S/C22H24N4O2S/c1-3-5-14-29-22-24-21(27)19-15-10-6-8-12-17(15)23-20(26(19)25-22)16-11-7-9-13-18(16)28-4-2/h6-13,20H,3-5,14H2,1-2H3,(H,24,25,27)
InChIKeyJJGYTCNVFJQYEZ-UHFFFAOYSA-N
XLogP2.76
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235664
(6S)-3-butylsulfanyl-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237738
(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236073
(6R)-6-(2-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237568
(6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236592
ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate
CID 137237886
10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939311
(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237912
3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940587
(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237669
(6S)-3-butylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236691
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940905

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940870) is 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=NC2c2ccccc2OCC)C(=O)N1.
What is the InChIKey of 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JJGYTCNVFJQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-5-14-29-22-24-21(27)19-15-10-6-8-12-17(15)23-20(26(19)25-22)16-11-7-9-13-18(16)28-4-2/h6-13,20H,3-5,14H2,1-2H3,(H,24,25,27).
What are the key properties of 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 408.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).