(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H15N5O3S — CID 6408050

IUPAC(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2
InChIInChI=1S/C19H15N5O3S/c1-2-10-28-19-21-18-16(22-23-19)14-8-3-4-9-15(14)20-17(27-18)12-6-5-7-13(11-12)24(25)26/h2-9,11,17,20H,1,10H2/t17-/m0/s1
InChIKeyZQAWDDJJWKPYMN-KRWDZBQOSA-N
MW393.43 g/mol
LogP4.23
Rot. Bonds5

About (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408050) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408050
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2
InChIInChI=1S/C19H15N5O3S/c1-2-10-28-19-21-18-16(22-23-19)14-8-3-4-9-15(14)20-17(27-18)12-6-5-7-13(11-12)24(25)26/h2-9,11,17,20H,1,10H2/t17-/m0/s1
InChIKeyZQAWDDJJWKPYMN-KRWDZBQOSA-N
XLogP4.23
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410278
(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402896
(6S)-3-methylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402822
(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366065
(6R)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407934
(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408500
6-naphthalen-1-yl-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410249
2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6405847
10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2934614
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926
6-(4-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859196
6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410295

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408050) is (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZQAWDDJJWKPYMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-2-10-28-19-21-18-16(22-23-19)14-8-3-4-9-15(14)20-17(27-18)12-6-5-7-13(11-12)24(25)26/h2-9,11,17,20H,1,10H2/t17-/m0/s1.
What are the key properties of (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 393.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).