3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole

C9H8N4O2 — CID 135417106

IUPAC3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole
SMILESCc1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1
InChIInChI=1S/C9H8N4O2/c1-6-3-2-4-7(5-6)8-10-9(12-11-8)13(14)15/h2-5H,1H3,(H,10,11,12)
InChIKeyQPAOJIZRQOYLIW-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.69
Rot. Bonds2

About 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole

3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole (PubChem CID 135417106) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole
PubChem CID135417106
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole
SMILESCc1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1
InChIInChI=1S/C9H8N4O2/c1-6-3-2-4-7(5-6)8-10-9(12-11-8)13(14)15/h2-5H,1H3,(H,10,11,12)
InChIKeyQPAOJIZRQOYLIW-UHFFFAOYSA-N
XLogP1.69
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole (CID 135417106) is 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole is Cc1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole?
The InChIKey is QPAOJIZRQOYLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-6-3-2-4-7(5-6)8-10-9(12-11-8)13(14)15/h2-5H,1H3,(H,10,11,12).
What are the key properties of 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole?
3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole has a molecular weight of 204.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 135417106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).