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

C19H17ClN4OS — CID 6402002

IUPAC(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCC[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1
InChIInChI=1S/C19H17ClN4OS/c1-2-16-21-15-10-6-4-8-13(15)17-18(25-16)22-19(24-23-17)26-11-12-7-3-5-9-14(12)20/h3-10,16,21H,2,11H2,1H3/t16-/m0/s1
InChIKeyQKDHUDWRGGWWED-INIZCTEOSA-N
MW384.89 g/mol
LogP5.02
Rot. Bonds4

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

(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6402002) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6402002
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCC[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1
InChIInChI=1S/C19H17ClN4OS/c1-2-16-21-15-10-6-4-8-13(15)17-18(25-16)22-19(24-23-17)26-11-12-7-3-5-9-14(12)20/h3-10,16,21H,2,11H2,1H3/t16-/m0/s1
InChIKeyQKDHUDWRGGWWED-INIZCTEOSA-N
XLogP5.02
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403584
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406110
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403590
(6S)-6-(5-bromofuran-2-yl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406115
methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 2895883
3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol
CID 40736671
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402051
(6R)-6-[(2S,3R,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141014
(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26367984
6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414400
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408690

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6402002) is (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CC[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1.
What is the InChIKey of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is QKDHUDWRGGWWED-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-2-16-21-15-10-6-4-8-13(15)17-18(25-16)22-19(24-23-17)26-11-12-7-3-5-9-14(12)20/h3-10,16,21H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 384.89 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6402002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).