6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H22N4OS — CID 2856252

IUPAC6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2
InChIInChI=1S/C21H22N4OS/c1-21(2,3)14-11-9-13(10-12-14)18-22-16-8-6-5-7-15(16)17-19(26-18)23-20(27-4)25-24-17/h5-12,18,22H,1-4H3
InChIKeyWNMFZAKVNKYNDN-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.06
Rot. Bonds2

About 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2856252) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2856252
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2
InChIInChI=1S/C21H22N4OS/c1-21(2,3)14-11-9-13(10-12-14)18-22-16-8-6-5-7-15(16)17-19(26-18)23-20(27-4)25-24-17/h5-12,18,22H,1-4H3
InChIKeyWNMFZAKVNKYNDN-UHFFFAOYSA-N
XLogP5.06
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2856252) is 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC(c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2.
What is the InChIKey of 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is WNMFZAKVNKYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-21(2,3)14-11-9-13(10-12-14)18-22-16-8-6-5-7-15(16)17-19(26-18)23-20(27-4)25-24-17/h5-12,18,22H,1-4H3.
What are the key properties of 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 378.50 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2856252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).