6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H20N4OS — CID 2849332

IUPAC6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C18H20N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23-16)20-18(24-2)22-21-15/h3-7,12,16,19H,8-10H2,1-2H3
InChIKeyKDHXGZJLEYCMTG-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.14
Rot. Bonds2

About 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2849332) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2849332
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C18H20N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23-16)20-18(24-2)22-21-15/h3-7,12,16,19H,8-10H2,1-2H3
InChIKeyKDHXGZJLEYCMTG-UHFFFAOYSA-N
XLogP4.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethylthio)-6,6-dimethyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856289
3-(Allylsulfanyl)-6-(3-pyridinyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895424
4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 2896205
3-ethylthiospiro[7H-benzo[d]1,2,4-triazino[6,5-f]1,3-oxazepine-6,1'-cyclopenta ne]
CID 3163217
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
1-{6-[4-(dimethylamino)phenyl]-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}propan-1-one
CID 5309022
3-(Prop-2-enylthio)-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5310882
1-[(6S)-3-butylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406454
1-[(6S)-3-ethylsulfanyl-6-(2-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6408546
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2849332) is 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2.
What is the InChIKey of 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is KDHXGZJLEYCMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23-16)20-18(24-2)22-21-15/h3-7,12,16,19H,8-10H2,1-2H3.
What are the key properties of 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 340.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2849332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).