4-[(4-nitrophenyl)methyl]-1,2,4-triazole

C9H8N4O2 — CID 15445091

IUPAC4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cn2cnnc2)cc1
InChIInChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-6-10-11-7-12/h1-4,6-7H,5H2
InChIKeyNXCGBWSJZCKGES-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.23
Rot. Bonds3

About 4-[(4-nitrophenyl)methyl]-1,2,4-triazole

4-[(4-nitrophenyl)methyl]-1,2,4-triazole (PubChem CID 15445091) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-1,2,4-triazole
PubChem CID15445091
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cn2cnnc2)cc1
InChIInChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-6-10-11-7-12/h1-4,6-7H,5H2
InChIKeyNXCGBWSJZCKGES-UHFFFAOYSA-N
XLogP1.23
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-1,2,4-triazole (CID 15445091) is 4-[(4-nitrophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(Cn2cnnc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The InChIKey is NXCGBWSJZCKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-6-10-11-7-12/h1-4,6-7H,5H2.
What are the key properties of 4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
4-[(4-nitrophenyl)methyl]-1,2,4-triazole has a molecular weight of 204.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 15445091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).