2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline

C12H13N5O2 — CID 164902844

IUPAC2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline
SMILESCC1c2nn(C)nc2-c2cccc([N+](=O)[O-])c2N1C
InChIInChI=1S/C12H13N5O2/c1-7-10-11(14-16(3)13-10)8-5-4-6-9(17(18)19)12(8)15(7)2/h4-7H,1-3H3
InChIKeyISHWMGZFEYQJNR-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.90
Rot. Bonds1

About 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline

2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline (PubChem CID 164902844) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline.

Molecular Properties

Compound Name2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline
PubChem CID164902844
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline
SMILESCC1c2nn(C)nc2-c2cccc([N+](=O)[O-])c2N1C
InChIInChI=1S/C12H13N5O2/c1-7-10-11(14-16(3)13-10)8-5-4-6-9(17(18)19)12(8)15(7)2/h4-7H,1-3H3
InChIKeyISHWMGZFEYQJNR-UHFFFAOYSA-N
XLogP1.90
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline?
The IUPAC name of 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline (CID 164902844) is 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline.
What is the SMILES notation for 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline?
The canonical SMILES for 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline is CC1c2nn(C)nc2-c2cccc([N+](=O)[O-])c2N1C.
What is the InChIKey of 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline?
The InChIKey is ISHWMGZFEYQJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-7-10-11(14-16(3)13-10)8-5-4-6-9(17(18)19)12(8)15(7)2/h4-7H,1-3H3.
What are the key properties of 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline?
2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline has a molecular weight of 259.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-6-nitro-4H-triazolo[4,5-c]quinoline is sourced from PubChem (CID 164902844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).