1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C23H19ClN6O2S — CID 6411588

IUPAC1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1c(C)nn(-c3ccccc3)c1Cl)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H19ClN6O2S/c1-13-18(20(24)30(28-13)15-9-5-4-6-10-15)22-29(14(2)31)17-12-8-7-11-16(17)19-21(32-22)25-23(33-3)27-26-19/h4-12,22H,1-3H3
InChIKeyYZBJWVNXPVVWOF-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.85
Rot. Bonds3

About 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6411588) has the molecular formula C23H19ClN6O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6411588
Molecular FormulaC23H19ClN6O2S
Molecular Weight478.97 g/mol
Exact Mass478.10
IUPAC Name1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1c(C)nn(-c3ccccc3)c1Cl)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H19ClN6O2S/c1-13-18(20(24)30(28-13)15-9-5-4-6-10-15)22-29(14(2)31)17-12-8-7-11-16(17)19-21(32-22)25-23(33-3)27-26-19/h4-12,22H,1-3H3
InChIKeyYZBJWVNXPVVWOF-UHFFFAOYSA-N
XLogP4.85
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(6R)-6-(2-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407960
1-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
1-[(6R)-3-methylsulfanyl-6-(3-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7014188
1-[(6S)-3-methylsulfanyl-6-(3-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7014186
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494486
[2-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
CID 6403684
1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7014185
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6405863
(6S)-10-bromo-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401972
1-[6-(2-chlorophenyl)-10-fluoro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322899

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6411588) is 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)OC(c1c(C)nn(-c3ccccc3)c1Cl)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is YZBJWVNXPVVWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2S/c1-13-18(20(24)30(28-13)15-9-5-4-6-10-15)22-29(14(2)31)17-12-8-7-11-16(17)19-21(32-22)25-23(33-3)27-26-19/h4-12,22H,1-3H3.
What are the key properties of 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 478.97 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6411588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).