6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H17N5O4S — CID 136939106

IUPAC6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([N+](=O)[O-])cc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C19H17N5O4S/c1-3-28-15-9-8-11(24(26)27)10-13(15)17-20-14-7-5-4-6-12(14)16-18(25)21-19(29-2)22-23(16)17/h4-10,17H,3H2,1-2H3,(H,21,22,25)
InChIKeyXRBWXOLVGCDLOJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.50
Rot. Bonds4

About 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939106) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939106
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([N+](=O)[O-])cc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C19H17N5O4S/c1-3-28-15-9-8-11(24(26)27)10-13(15)17-20-14-7-5-4-6-12(14)16-18(25)21-19(29-2)22-23(16)17/h4-10,17H,3H2,1-2H3,(H,21,22,25)
InChIKeyXRBWXOLVGCDLOJ-UHFFFAOYSA-N
XLogP1.50
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.50
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

6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940185
(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236946
(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236376
2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
CID 136938911
3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940870
(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237606
(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235703
(6R)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235704
(6R)-6-(2-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237568
6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939793
(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235924
6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940852

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939106) is 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc([N+](=O)[O-])cc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21.
What is the InChIKey of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XRBWXOLVGCDLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-3-28-15-9-8-11(24(26)27)10-13(15)17-20-14-7-5-4-6-12(14)16-18(25)21-19(29-2)22-23(16)17/h4-10,17H,3H2,1-2H3,(H,21,22,25).
What are the key properties of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 411.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).