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

C21H22N4O4S — CID 6415533

IUPAC3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1cc(OC)c(OC)cc1OC)Nc1ccccc1-2
InChIInChI=1S/C21H22N4O4S/c1-5-30-21-23-20-18(24-25-21)12-8-6-7-9-14(12)22-19(29-20)13-10-16(27-3)17(28-4)11-15(13)26-2/h6-11,19,22H,5H2,1-4H3
InChIKeyIAVCKVGDSHUADN-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.18
Rot. Bonds6

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

3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415533) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6415533
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1cc(OC)c(OC)cc1OC)Nc1ccccc1-2
InChIInChI=1S/C21H22N4O4S/c1-5-30-21-23-20-18(24-25-21)12-8-6-7-9-14(12)22-19(29-20)13-10-16(27-3)17(28-4)11-15(13)26-2/h6-11,19,22H,5H2,1-4H3
InChIKeyIAVCKVGDSHUADN-UHFFFAOYSA-N
XLogP4.18
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(6R)-6-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7514666
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408218
(6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407824
(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141089
(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406100
(6R)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408390
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408392
6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037621

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415533) is 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(c1cc(OC)c(OC)cc1OC)Nc1ccccc1-2.
What is the InChIKey of 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is IAVCKVGDSHUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-5-30-21-23-20-18(24-25-21)12-8-6-7-9-14(12)22-19(29-20)13-10-16(27-3)17(28-4)11-15(13)26-2/h6-11,19,22H,5H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 426.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).