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

C18H15N5O3S — CID 6402896

IUPAC(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2
InChIInChI=1S/C18H15N5O3S/c1-2-27-18-20-17-15(21-22-18)13-8-3-4-9-14(13)19-16(26-17)11-6-5-7-12(10-11)23(24)25/h3-10,16,19H,2H2,1H3/t16-/m0/s1
InChIKeyXEDNUHBHHIIIAM-INIZCTEOSA-N
MW381.42 g/mol
LogP4.06
Rot. Bonds4

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

(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6402896) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6402896
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2
InChIInChI=1S/C18H15N5O3S/c1-2-27-18-20-17-15(21-22-18)13-8-3-4-9-14(13)19-16(26-17)11-6-5-7-12(10-11)23(24)25/h3-10,16,19H,2H2,1H3/t16-/m0/s1
InChIKeyXEDNUHBHHIIIAM-INIZCTEOSA-N
XLogP4.06
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366065
(6S)-3-methylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402822
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410278
(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408050
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2934614
6-(4-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859196
6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 123514615
(6R)-3-benzylsulfanyl-6-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408057
6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859518
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854

Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6402896) is (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is XEDNUHBHHIIIAM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-2-27-18-20-17-15(21-22-18)13-8-3-4-9-14(13)19-16(26-17)11-6-5-7-12(10-11)23(24)25/h3-10,16,19H,2H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 381.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6402896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).