3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H17ClN4OS — CID 2907114

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCC1(C)Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1
InChIInChI=1S/C19H17ClN4OS/c1-19(2)22-15-6-4-3-5-14(15)16-17(25-19)21-18(24-23-16)26-11-12-7-9-13(20)10-8-12/h3-10,22H,11H2,1-2H3
InChIKeyYYOUSWBTYMZZQZ-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.02
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2907114) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2907114
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCC1(C)Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1
InChIInChI=1S/C19H17ClN4OS/c1-19(2)22-15-6-4-3-5-14(15)16-17(25-19)21-18(24-23-16)26-11-12-7-9-13(20)10-8-12/h3-10,22H,11H2,1-2H3
InChIKeyYYOUSWBTYMZZQZ-UHFFFAOYSA-N
XLogP5.02
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402051
2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate
CID 6414238
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41139703
3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6418577
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
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
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
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
CID 45037620
(3S)-3'-benzylsulfanyl-5-bromospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
CID 6405837
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2907114) is 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CC1(C)Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is YYOUSWBTYMZZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-19(2)22-15-6-4-3-5-14(15)16-17(25-19)21-18(24-23-16)26-11-12-7-9-13(20)10-8-12/h3-10,22H,11H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 384.89 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2907114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).