5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine

C18H15N5O6S — CID 6406809

IUPAC5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCOc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O6S/c1-28-14-6-4-10(8-12(14)22(24)25)16-17(20-21-18(19-16)30-3)11-5-7-15(29-2)13(9-11)23(26)27/h4-9H,1-3H3
InChIKeyZSRBLOXIPGHHQC-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.76
Rot. Bonds7

About 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine

5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine (PubChem CID 6406809) has the molecular formula C18H15N5O6S and a molecular weight of 429.41 g/mol. Its IUPAC name is 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine
PubChem CID6406809
Molecular FormulaC18H15N5O6S
Molecular Weight429.41 g/mol
Exact Mass429.07
IUPAC Name5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCOc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O6S/c1-28-14-6-4-10(8-12(14)22(24)25)16-17(20-21-18(19-16)30-3)11-5-7-15(29-2)13(9-11)23(26)27/h4-9H,1-3H3
InChIKeyZSRBLOXIPGHHQC-UHFFFAOYSA-N
XLogP3.76
TPSA143.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine (CID 6406809) is 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine is COc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is ZSRBLOXIPGHHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O6S/c1-28-14-6-4-10(8-12(14)22(24)25)16-17(20-21-18(19-16)30-3)11-5-7-15(29-2)13(9-11)23(26)27/h4-9H,1-3H3.
What are the key properties of 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine?
5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 429.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methoxy-3-nitrophenyl)-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 6406809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).