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

C21H15ClN4O2S — CID 6418577

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1ccc(CSc2nnc3c(n2)OC(c2ccco2)Nc2ccccc2-3)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-14-9-7-13(8-10-14)12-29-21-24-20-18(25-26-21)15-4-1-2-5-16(15)23-19(28-20)17-6-3-11-27-17/h1-11,19,23H,12H2
InChIKeyFQOZALJQHQETOC-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.58
Rot. Bonds4

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

3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6418577) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6418577
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1ccc(CSc2nnc3c(n2)OC(c2ccco2)Nc2ccccc2-3)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-14-9-7-13(8-10-14)12-29-21-24-20-18(25-26-21)15-4-1-2-5-16(15)23-19(28-20)17-6-3-11-27-17/h1-11,19,23H,12H2
InChIKeyFQOZALJQHQETOC-UHFFFAOYSA-N
XLogP5.58
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401895
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41139703
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402051
3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2906979
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
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 40774005
4-[(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
CID 26366461
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7802831
6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895353

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6418577) is 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Clc1ccc(CSc2nnc3c(n2)OC(c2ccco2)Nc2ccccc2-3)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is FQOZALJQHQETOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-14-9-7-13(8-10-14)12-29-21-24-20-18(25-26-21)15-4-1-2-5-16(15)23-19(28-20)17-6-3-11-27-17/h1-11,19,23H,12H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 422.90 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6418577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).