3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]

C16H18N4OS — CID 3163217

IUPAC3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]
SMILESCCSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2
InChIInChI=1S/C16H18N4OS/c1-2-22-15-17-14-13(19-20-15)11-7-3-4-8-12(11)18-16(21-14)9-5-6-10-16/h3-4,7-8,18H,2,5-6,9-10H2,1H3
InChIKeyZVYHASNVVOEEEY-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.73
Rot. Bonds2

About 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]

3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane] (PubChem CID 3163217) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane].

Molecular Properties

Compound Name3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]
PubChem CID3163217
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]
SMILESCCSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2
InChIInChI=1S/C16H18N4OS/c1-2-22-15-17-14-13(19-20-15)11-7-3-4-8-12(11)18-16(21-14)9-5-6-10-16/h3-4,7-8,18H,2,5-6,9-10H2,1H3
InChIKeyZVYHASNVVOEEEY-UHFFFAOYSA-N
XLogP3.73
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane] with MolForge

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Related Compounds

6-(4-Methyl-3-cyclohexenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepine
CID 2849332
3-(Ethylthio)-6,6-dimethyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856289
3-(Methylthio)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 3246756
1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
CID 5308337
3-(Prop-2-enylthio)-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5310882
1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7012629
6-(3-Methyl-2-thienyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 15991210
3-(Butylthio)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5738387
6-Methyl-3-(methylthio)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2960876
1-[3-(butylsulfanyl)-6-methyl[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
CID 5731576
10-Bromo-3-(hexylsulfanyl)-6-methyl-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepine
CID 15991216
6-Ethyl-3-(methylthio)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2966359

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]?
The IUPAC name of 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane] (CID 3163217) is 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane].
What is the SMILES notation for 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]?
The canonical SMILES for 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane] is CCSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2.
What is the InChIKey of 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]?
The InChIKey is ZVYHASNVVOEEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-2-22-15-17-14-13(19-20-15)11-7-3-4-8-12(11)18-16(21-14)9-5-6-10-16/h3-4,7-8,18H,2,5-6,9-10H2,1H3.
What are the key properties of 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]?
3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane] has a molecular weight of 314.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane] is sourced from PubChem (CID 3163217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).