6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H28N4O2S — CID 6410154

IUPAC6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCOc1ccccc1C1Nc2ccccc2-c2nnc(SCCCC)nc2O1
InChIInChI=1S/C24H28N4O2S/c1-3-5-15-29-20-14-10-8-12-18(20)22-25-19-13-9-7-11-17(19)21-23(30-22)26-24(28-27-21)31-16-6-4-2/h7-14,22,25H,3-6,15-16H2,1-2H3
InChIKeyREKHXDTZRUUZTD-UHFFFAOYSA-N
MW436.58 g/mol
LogP6.11
Rot. Bonds9

About 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6410154) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6410154
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCOc1ccccc1C1Nc2ccccc2-c2nnc(SCCCC)nc2O1
InChIInChI=1S/C24H28N4O2S/c1-3-5-15-29-20-14-10-8-12-18(20)22-25-19-13-9-7-11-17(19)21-23(30-22)26-24(28-27-21)31-16-6-4-2/h7-14,22,25H,3-6,15-16H2,1-2H3
InChIKeyREKHXDTZRUUZTD-UHFFFAOYSA-N
XLogP6.11
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 2849332
CID 2849332
CID 2906776
CID 2906776
CID 6413932
CID 6413932
CID 2895436
CID 2895436
CID 11837965
CID 11837965
CID 2856289
CID 2856289
CID 2895424
CID 2895424
CID 2896205
CID 2896205
CID 3163217
CID 3163217
CID 5308337
CID 5308337
CID 5309022
CID 5309022
CID 6401936
CID 6401936

Frequently Asked Questions

What is the IUPAC name of 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6410154) is 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCOc1ccccc1C1Nc2ccccc2-c2nnc(SCCCC)nc2O1.
What is the InChIKey of 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is REKHXDTZRUUZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-5-15-29-20-14-10-8-12-18(20)22-25-19-13-9-7-11-17(19)21-23(30-22)26-24(28-27-21)31-16-6-4-2/h7-14,22,25H,3-6,15-16H2,1-2H3.
What are the key properties of 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 436.58 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6410154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).